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ENAMINE-ZINC06558945

 MMsINC code: MMs01673761
Type: Neutral
Formula: C19H21NO2
SMILES:   O(CC#C)c1ccccc1CNCCc1ccc(OC)cc1
InChI:   InChI=1/C19H21NO2/c1-3-14-22-19-7-5-4-6-17(19)15-20-13-12-16-8-10-18(21-2)11-9-16/h1,4-11,20H,12-15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.97416  SlogP: 3.30588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271751  Sterimol/B1: 2.63594  Sterimol/B2: 3.71017  Sterimol/B3: 4.79929
  Sterimol/B4: 7.34327  Sterimol/L: 18.3056 
 
 Surface and Volume Properties
  Accessible surface: 617.406  Positive charged surface: 390.76  Negative charged surface: 226.645  Volume: 314
  Hydrophobic surface: 558.659  Hydrophilic surface: 58.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01673762
ENAMINE-ZINC06558945