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ENAMINE-ZINC02627287

MMsINC code: MMs01259694

Type: Neutral
Formula: C22H22N2O3
SMILES:   O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)NC(C)C
InChI:   InChI=1/C22H22N2O3/c1-14(2)23-19(25)13-27-22(26)20-15(3)21(16-9-5-4-6-10-16)24-18-12-8-7-11-17(18)20/h4-12,14H,13H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.73779  SlogP: 3.89162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443117  Sterimol/B1: 3.15027  Sterimol/B2: 4.09432  Sterimol/B3: 4.31758
  Sterimol/B4: 8.61083  Sterimol/L: 18.4239 
 
 Surface and Volume Properties
  Accessible surface: 656.581  Positive charged surface: 387.078  Negative charged surface: 262.47  Volume: 358.375
  Hydrophobic surface: 524.314  Hydrophilic surface: 132.267
 
 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.