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CHEMBRIDGE-ZINC02295439

 MMsINC code: MMs00706436
Type: Neutral
Formula: C24H22N4O2
SMILES:   OCCNC(=O)c1ccc(cc1)-c1nnc(Nc2ccccc2C)c2c1cccc2
InChI:   InChI=1/C24H22N4O2/c1-16-6-2-5-9-21(16)26-23-20-8-4-3-7-19(20)22(27-28-23)17-10-12-18(13-11-17)24(30)25-14-15-29/h2-13,29H,14-15H2,1H3,(H,25,30)(H,26,28)

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Potential Energy
Epot(MMFF94)=149.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -6.42826  SlogP: 4.07092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250018  Sterimol/B1: 2.58629  Sterimol/B2: 4.1616  Sterimol/B3: 6.1003
  Sterimol/B4: 6.32397  Sterimol/L: 20.3016 
 
 Surface and Volume Properties
  Accessible surface: 686.93  Positive charged surface: 404.485  Negative charged surface: 270.098  Volume: 385.75
  Hydrophobic surface: 558.914  Hydrophilic surface: 128.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.