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ENAMINE-ZINC06530517

 MMsINC code: MMs01667758
Type: Neutral
Formula: C17H20N2O2
SMILES:   o1cccc1CNC(=O)CNC1CCCc2c1cccc2
InChI:   InChI=1/C17H20N2O2/c20-17(19-11-14-7-4-10-21-14)12-18-16-9-3-6-13-5-1-2-8-15(13)16/h1-2,4-5,7-8,10,16,18H,3,6,9,11-12H2,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -3.71828  SlogP: 2.92487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351309  Sterimol/B1: 3.04734  Sterimol/B2: 3.33913  Sterimol/B3: 3.36196
  Sterimol/B4: 7.07077  Sterimol/L: 17.4345 
 
 Surface and Volume Properties
  Accessible surface: 556.257  Positive charged surface: 348.493  Negative charged surface: 207.764  Volume: 286.625
  Hydrophobic surface: 476.473  Hydrophilic surface: 79.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01667759
ENAMINE-ZINC06530517