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CHEMBLOCK-ZINC01081015

 MMsINC code: MMs00515512
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(Nc1ccc(cc1)C)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-17-8-12-19(13-9-17)24(30)28-23-22(16-26-29(23)21-6-4-3-5-7-21)25(31)27-20-14-10-18(2)11-15-20/h3-16H,1-2H3,(H,27,31)(H,28,30)

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Potential Energy
Epot(MMFF94)=153.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.73787  SlogP: 4.99374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319762  Sterimol/B1: 2.18202  Sterimol/B2: 2.84271  Sterimol/B3: 3.3743
  Sterimol/B4: 11.4636  Sterimol/L: 17.8056 
 
 Surface and Volume Properties
  Accessible surface: 697.888  Positive charged surface: 404.091  Negative charged surface: 293.797  Volume: 398.5
  Hydrophobic surface: 630.977  Hydrophilic surface: 66.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.