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PUBCHEM-ZINC06224781

 MMsINC code: MMs03619812
Type: Neutral
Formula: C14H20N2O2
SMILES:   OC(=O)C1N(CCC1)C(CC)c1ncccc1C
InChI:   InChI=1/C14H20N2O2/c1-3-11(13-10(2)6-4-8-15-13)16-9-5-7-12(16)14(17)18/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H,17,18)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.38878  SlogP: 2.48562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.5469  Sterimol/B1: 2.38797  Sterimol/B2: 4.50628  Sterimol/B3: 5.11438
  Sterimol/B4: 7.59274  Sterimol/L: 11.0125 
 
 Surface and Volume Properties
  Accessible surface: 462.215  Positive charged surface: 319.534  Negative charged surface: 142.681  Volume: 252
  Hydrophobic surface: 362.159  Hydrophilic surface: 100.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.