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ASINEX-ZINC00970541

 MMsINC code: MMs00226680
Type: Neutral
Formula: C24H20N4O2
SMILES:   O=C(Nc1ccc(cc1)C)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H20N4O2/c1-17-12-14-19(15-13-17)26-24(30)21-16-25-28(20-10-6-3-7-11-20)22(21)27-23(29)18-8-4-2-5-9-18/h2-16H,1H3,(H,26,30)(H,27,29)

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Potential Energy
Epot(MMFF94)=143.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -6.26395  SlogP: 4.68532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485975  Sterimol/B1: 3.24321  Sterimol/B2: 3.75763  Sterimol/B3: 6.39304
  Sterimol/B4: 6.48309  Sterimol/L: 18.5369 
 
 Surface and Volume Properties
  Accessible surface: 676.169  Positive charged surface: 383.884  Negative charged surface: 292.285  Volume: 382.5
  Hydrophobic surface: 608.97  Hydrophilic surface: 67.199
 
 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.