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


NIH-ZINC06531023

 MMsINC code: MMs02539890
Type: Ionized
Formula: C27H34N4O4+2
SMILES:   O1c2c(cc(CC)c(O)c2C[NH+]2CC[NH+](CC2)CCO)C(=O)C(c2nc3c(n2C)c
ccc3)=C1C
InChI:   InChI=1/C27H32N4O4/c1-4-18-15-19-25(34)23(27-28-21-7-5-6-8-22(21)29(27)3)17(2)35-26(19)20(24(18)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,4,9-14,16H2,1-3H3/p+1

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)=159.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.593 g/mol  logS: -4.69157  SlogP: 0.74887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809504  Sterimol/B1: 2.29889  Sterimol/B2: 2.51526  Sterimol/B3: 5.78819
  Sterimol/B4: 10.347  Sterimol/L: 20.4946 
 
 Surface and Volume Properties
  Accessible surface: 770.925  Positive charged surface: 562.644  Negative charged surface: 208.281  Volume: 469.875
  Hydrophobic surface: 614.006  Hydrophilic surface: 156.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02539889
NIH-ZINC06531023