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


NCID-ZINC05568050

 MMsINC code: MMs02476308
Type: Neutral
Formula: C29H22N6O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1)Nc1ccc(cc1)C#
N
InChI:   InChI=1/C29H22N6O2/c30-18-22-5-13-26(14-6-22)34-28(36)32-24-9-1-20(2-10-24)17-21-3-11-25(12-4-21)33-29(37)35-27-15-7-23(19-31)8-16-27/h1-16H,17H2,(H2,32,34,36)(H2,33,35,37)

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)=123.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.535 g/mol  logS: -7.93746  SlogP: 6.30874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372235  Sterimol/B1: 3.64387  Sterimol/B2: 3.79  Sterimol/B3: 4.96259
  Sterimol/B4: 5.29405  Sterimol/L: 28.8398 
 
 Surface and Volume Properties
  Accessible surface: 838.741  Positive charged surface: 473.291  Negative charged surface: 365.45  Volume: 465.25
  Hydrophobic surface: 552.384  Hydrophilic surface: 286.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.