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ASINEX-ZINC00103748

MMsINC code: MMs00075575

Type: Neutral
Formula: C20H18N2O3
SMILES:   O=C1N(CCC(=O)N2CCCc3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C20H18N2O3/c23-18(21-12-5-7-14-6-1-4-10-17(14)21)11-13-22-19(24)15-8-2-3-9-16(15)20(22)25/h1-4,6,8-10H,5,7,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.09273  SlogP: 2.65207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511755  Sterimol/B1: 3.42597  Sterimol/B2: 3.95702  Sterimol/B3: 4.12728
  Sterimol/B4: 6.24969  Sterimol/L: 17.9012 
 
 Surface and Volume Properties
  Accessible surface: 577.932  Positive charged surface: 348.642  Negative charged surface: 229.29  Volume: 316.5
  Hydrophobic surface: 478.718  Hydrophilic surface: 99.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.