logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03872384

 MMsINC code: MMs03081238
Type: Neutral
Formula: C27H31N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCC(c3ccccc3C)c3cc(OC)cc(OC)c3)c2n
c1
InChI:   InChI=1/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)/t20-,21+,23-,24-,27+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=188.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.574 g/mol  logS: -5.08477  SlogP: 2.10292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730945  Sterimol/B1: 3.06699  Sterimol/B2: 3.51861  Sterimol/B3: 6.80125
  Sterimol/B4: 8.19008  Sterimol/L: 21.5853 
 
 Surface and Volume Properties
  Accessible surface: 839.004  Positive charged surface: 637.354  Negative charged surface: 201.65  Volume: 483.375
  Hydrophobic surface: 599.417  Hydrophilic surface: 239.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03081239
PUBCHEM-ZINC03872384