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CHEMBRIDGE-ZINC00556612

MMsINC code: MMs00632165

Type: Neutral
Formula: C20H20N2O2
SMILES:   O(CC(=O)Nc1c2c(nccc2)ccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H20N2O2/c1-14(2)15-8-10-16(11-9-15)24-13-20(23)22-19-7-3-6-18-17(19)5-4-12-21-18/h3-12,14H,13H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -5.52459  SlogP: 4.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233053  Sterimol/B1: 2.51699  Sterimol/B2: 3.85831  Sterimol/B3: 4.33422
  Sterimol/B4: 6.17251  Sterimol/L: 18.5299 
 
 Surface and Volume Properties
  Accessible surface: 608.696  Positive charged surface: 380.443  Negative charged surface: 222.292  Volume: 322.75
  Hydrophobic surface: 499.536  Hydrophilic surface: 109.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.