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ENAMINE-ZINC04962246

 MMsINC code: MMs01570016
Type: Neutral
Formula: C16H19NO
SMILES:   Oc1ccccc1CNC(Cc1ccccc1)C
InChI:   InChI=1/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -2.92001  SlogP: 3.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106317  Sterimol/B1: 2.06872  Sterimol/B2: 3.24946  Sterimol/B3: 3.41976
  Sterimol/B4: 8.46253  Sterimol/L: 13.0408 
 
 Surface and Volume Properties
  Accessible surface: 483.826  Positive charged surface: 311.894  Negative charged surface: 171.933  Volume: 259.75
  Hydrophobic surface: 422.177  Hydrophilic surface: 61.649
 
 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


MMs01570017
ENAMINE-ZINC04962246