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NCID-ZINC01582882

 MMsINC code: MMs02239836
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=C1N(CC#CCN2CCC(CC2)C)C(=O)CC1
InChI:   InChI=1/C14H20N2O2/c1-12-6-10-15(11-7-12)8-2-3-9-16-13(17)4-5-14(16)18/h12H,4-11H2,1H3

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Potential Energy
Epot(MMFF94)=-6.02241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.05261  SlogP: 0.870708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811316  Sterimol/B1: 2.43209  Sterimol/B2: 3.56487  Sterimol/B3: 3.70282
  Sterimol/B4: 6.7517  Sterimol/L: 14.1241 
 
 Surface and Volume Properties
  Accessible surface: 505.378  Positive charged surface: 361.608  Negative charged surface: 143.77  Volume: 255.5
  Hydrophobic surface: 358.665  Hydrophilic surface: 146.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02239837
NCID-ZINC01582882