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PUBCHEM-ZINC05735371

 MMsINC code: MMs03365351
Type: Neutral
Formula: C19H23NO
SMILES:   OC(C(N(C\C=C/c1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-16(19(21)18-13-7-4-8-14-18)20(2)15-9-12-17-10-5-3-6-11-17/h3-14,16,19,21H,15H2,1-2H3/b12-9-/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.65472  SlogP: 3.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986112  Sterimol/B1: 3.56006  Sterimol/B2: 4.12901  Sterimol/B3: 4.19813
  Sterimol/B4: 5.91165  Sterimol/L: 14.7221 
 
 Surface and Volume Properties
  Accessible surface: 538.816  Positive charged surface: 329.412  Negative charged surface: 209.403  Volume: 304.25
  Hydrophobic surface: 479.559  Hydrophilic surface: 59.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03365352
PUBCHEM-ZINC05735371