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CHEMBRIDGE-ZINC00754420

MMsINC code: MMs00643462

Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C(=O)C(NC(=O)c1c(cc(cc1C)C)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H24N2O3/c1-13-9-14(2)20(15(3)10-13)21(25)24-19(22(26)27-4)11-16-12-23-18-8-6-5-7-17(16)18/h5-10,12,19,23H,11H2,1-4H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.3233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.48021  SlogP: 3.60723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122041  Sterimol/B1: 3.77332  Sterimol/B2: 4.34734  Sterimol/B3: 4.81002
  Sterimol/B4: 8.04203  Sterimol/L: 14.8394 
 
 Surface and Volume Properties
  Accessible surface: 609.018  Positive charged surface: 407.751  Negative charged surface: 198.429  Volume: 363.125
  Hydrophobic surface: 518.579  Hydrophilic surface: 90.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.