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COMGENEX-ZINC06836631

 MMsINC code: MMs01215194
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(\C(=N/C(=O)c1cc(ccc1)C)\NC(CC)C)CCC
InChI:   InChI=1/C16H24N2O2/c1-5-10-20-16(17-13(4)6-2)18-15(19)14-9-7-8-12(3)11-14/h7-9,11,13H,5-6,10H2,1-4H3,(H,17,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -3.949  SlogP: 3.30592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112488  Sterimol/B1: 1.969  Sterimol/B2: 3.90567  Sterimol/B3: 3.94551
  Sterimol/B4: 9.55177  Sterimol/L: 14.8184 
 
 Surface and Volume Properties
  Accessible surface: 582.956  Positive charged surface: 388.203  Negative charged surface: 194.753  Volume: 296.125
  Hydrophobic surface: 478.552  Hydrophilic surface: 104.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.