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ENAMINE-ZINC02639164

 MMsINC code: MMs01267904
Type: Neutral
Formula: C16H19NO
SMILES:   OC(CNC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(14-8-4-2-5-9-14)17-12-16(18)15-10-6-3-7-11-15/h2-11,13,16-18H,12H2,1H3/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.01795  SlogP: 3.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881521  Sterimol/B1: 1.969  Sterimol/B2: 3.06629  Sterimol/B3: 4.55686
  Sterimol/B4: 6.25556  Sterimol/L: 16.0267 
 
 Surface and Volume Properties
  Accessible surface: 511.745  Positive charged surface: 299.7  Negative charged surface: 212.045  Volume: 260
  Hydrophobic surface: 443.819  Hydrophilic surface: 67.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01267905
ENAMINE-ZINC02639164