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COMGENEX-ZINC06771534

 MMsINC code: MMs01204487
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)C(C)C)C12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H32N2O3/c1-6-14(5)19-16(21)15-11-23-18(9-7-8-13(4)10-18)20(15)17(22)12(2)3/h12-15H,6-11H2,1-5H3,(H,19,21)/t13-,14+,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.43058  SlogP: 2.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119582  Sterimol/B1: 3.20623  Sterimol/B2: 4.28302  Sterimol/B3: 4.92758
  Sterimol/B4: 5.58334  Sterimol/L: 15.3309 
 
 Surface and Volume Properties
  Accessible surface: 565.414  Positive charged surface: 417.997  Negative charged surface: 147.418  Volume: 337.375
  Hydrophobic surface: 434.917  Hydrophilic surface: 130.497
 
 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.