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


PUBCHEM-ZINC06281606

 MMsINC code: MMs03657070
Type: Neutral
Formula: C29H31N7O3
SMILES:   O(C)c1ccc(cc1)CN(C(c1cc2cc(ccc2nc1O)C)c1nnnn1CCOC)Cc1cccnc1
InChI:   InChI=1/C29H31N7O3/c1-20-6-11-26-23(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)13-14-38-2)35(19-22-5-4-12-30-17-22)18-21-7-9-24(39-3)10-8-21/h4-12,15-17,27H,13-14,18-19H2,1-3H3,(H,31,37)/t27-/m0/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)=154.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.613 g/mol  logS: -4.18309  SlogP: 4.97182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39785  Sterimol/B1: 4.51078  Sterimol/B2: 5.09034  Sterimol/B3: 6.85064
  Sterimol/B4: 10.573  Sterimol/L: 16.1038 
 
 Surface and Volume Properties
  Accessible surface: 778.495  Positive charged surface: 505.424  Negative charged surface: 237.294  Volume: 499.125
  Hydrophobic surface: 665.975  Hydrophilic surface: 112.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03657071
PUBCHEM-ZINC06281606