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ENAMINE-ZINC03342428

 MMsINC code: MMs01383945
Type: Neutral
Formula: C13H20N2O2
SMILES:   OC(CNCC(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C13H20N2O2/c1-3-11-4-6-12(7-5-11)15-13(17)9-14-8-10(2)16/h4-7,10,14,16H,3,8-9H2,1-2H3,(H,15,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.46772  SlogP: 1.15787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290833  Sterimol/B1: 2.25139  Sterimol/B2: 2.96373  Sterimol/B3: 4.09651
  Sterimol/B4: 4.8055  Sterimol/L: 17.926 
 
 Surface and Volume Properties
  Accessible surface: 518.656  Positive charged surface: 363.743  Negative charged surface: 154.913  Volume: 248
  Hydrophobic surface: 365.132  Hydrophilic surface: 153.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.