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ASINEX-ZINC00921649

 MMsINC code: MMs00221435
Type: Neutral
Formula: C25H22N2O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C25H22N2O3/c1-17(19-12-6-3-7-13-19)26-23(28)22(16-18-10-4-2-5-11-18)27-24(29)20-14-8-9-15-21(20)25(27)30/h2-15,17,22H,16H2,1H3,(H,26,28)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.03178  SlogP: 3.86677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904691  Sterimol/B1: 2.00224  Sterimol/B2: 3.63035  Sterimol/B3: 6.17978
  Sterimol/B4: 8.27332  Sterimol/L: 17.2536 
 
 Surface and Volume Properties
  Accessible surface: 670.573  Positive charged surface: 355.256  Negative charged surface: 315.317  Volume: 389.625
  Hydrophobic surface: 574.251  Hydrophilic surface: 96.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.