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COMGENEX-ZINC06776784

 MMsINC code: MMs01209047
Type: Neutral
Formula: C19H34N2O3
SMILES:   O1CC(N(C(=O)CC(C)C)C12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C19H34N2O3/c1-6-15(5)20-18(23)16-12-24-19(9-7-8-14(4)11-19)21(16)17(22)10-13(2)3/h13-16H,6-12H2,1-5H3,(H,20,23)/t14-,15+,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.492 g/mol  logS: -4.25925  SlogP: 3.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140852  Sterimol/B1: 2.44352  Sterimol/B2: 5.43655  Sterimol/B3: 5.94614
  Sterimol/B4: 5.99164  Sterimol/L: 15.1621 
 
 Surface and Volume Properties
  Accessible surface: 611.958  Positive charged surface: 466.075  Negative charged surface: 145.882  Volume: 354.375
  Hydrophobic surface: 477.951  Hydrophilic surface: 134.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.