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PUBCHEM-ZINC05730032

 MMsINC code: MMs03362208
Type: Neutral
Formula: C19H23NO
SMILES:   OC1C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-21H,1-2H3/t13-,14+,17+,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.64666  SlogP: 3.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116164  Sterimol/B1: 2.84782  Sterimol/B2: 2.9148  Sterimol/B3: 3.73813
  Sterimol/B4: 6.90444  Sterimol/L: 14.0327 
 
 Surface and Volume Properties
  Accessible surface: 522.175  Positive charged surface: 310.05  Negative charged surface: 212.125  Volume: 299.125
  Hydrophobic surface: 446.062  Hydrophilic surface: 76.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03362209
PUBCHEM-ZINC05730032