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IBS-ZINC02116624

 MMsINC code: MMs01788928
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C)c1cc2c([nH]cc2C(N2CCC2=O)C(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C21H21N3O3/c1-13-5-3-4-6-17(13)23-21(26)20(24-10-9-19(24)25)16-12-22-18-8-7-14(27-2)11-15(16)18/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.95296  SlogP: 3.49252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220538  Sterimol/B1: 2.29996  Sterimol/B2: 3.9737  Sterimol/B3: 6.04982
  Sterimol/B4: 8.91468  Sterimol/L: 14.6136 
 
 Surface and Volume Properties
  Accessible surface: 618.891  Positive charged surface: 330.844  Negative charged surface: 202.252  Volume: 348.5
  Hydrophobic surface: 512.537  Hydrophilic surface: 106.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.