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ENAMINE-ZINC05442896

 MMsINC code: MMs01612808
Type: Neutral
Formula: C19H20N2O2
SMILES:   O=C(NC1CCCc2c1cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H20N2O2/c1-13(22)20-16-11-9-15(10-12-16)19(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,20,22)(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.40922  SlogP: 3.54787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793215  Sterimol/B1: 2.56116  Sterimol/B2: 4.32479  Sterimol/B3: 5.31758
  Sterimol/B4: 5.46627  Sterimol/L: 16.8834 
 
 Surface and Volume Properties
  Accessible surface: 562.318  Positive charged surface: 346.583  Negative charged surface: 215.735  Volume: 305
  Hydrophobic surface: 480.658  Hydrophilic surface: 81.66
 
 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: no related molecules available.