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PUBCHEM-ZINC06295004

 MMsINC code: MMs03663736
Type: Neutral
Formula: C20H23N3O3
SMILES:   O1C(CC(=O)C=C1C(=O)N(C(C)c1ccccc1)Cc1[nH]cnc1)(C)C
InChI:   InChI=1/C20H23N3O3/c1-14(15-7-5-4-6-8-15)23(12-16-11-21-13-22-16)19(25)18-9-17(24)10-20(2,3)26-18/h4-9,11,13-14H,10,12H2,1-3H3,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=136.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.88603  SlogP: 3.5133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210065  Sterimol/B1: 2.02985  Sterimol/B2: 4.68203  Sterimol/B3: 5.17758
  Sterimol/B4: 6.53105  Sterimol/L: 14.0904 
 
 Surface and Volume Properties
  Accessible surface: 559.525  Positive charged surface: 354.638  Negative charged surface: 204.886  Volume: 337.75
  Hydrophobic surface: 394.615  Hydrophilic surface: 164.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03663737
PUBCHEM-ZINC06295004