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PUBCHEM-ZINC03607725

 MMsINC code: MMs03020657
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C(Cc1ccccc1)Cc1ccccc1)CC(O)CN(C)C
InChI:   InChI=1/C20H27NO2/c1-21(2)15-19(22)16-23-20(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19-20,22H,13-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.08727  SlogP: 2.77944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145915  Sterimol/B1: 2.24931  Sterimol/B2: 3.51922  Sterimol/B3: 3.97082
  Sterimol/B4: 9.86126  Sterimol/L: 13.4456 
 
 Surface and Volume Properties
  Accessible surface: 595.569  Positive charged surface: 418.148  Negative charged surface: 177.421  Volume: 337.625
  Hydrophobic surface: 565.372  Hydrophilic surface: 30.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03020658
PUBCHEM-ZINC03607725