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PUBCHEM-ZINC01855088

 MMsINC code: MMs02827876
Type: Neutral
Formula: C20H25NO2
SMILES:   O1C(OCC1CN(CC)CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO2/c1-3-21(4-2)15-19-16-22-20(23-19,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.16873  SlogP: 3.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20858  Sterimol/B1: 2.87855  Sterimol/B2: 3.26827  Sterimol/B3: 5.61175
  Sterimol/B4: 8.64771  Sterimol/L: 13.1177 
 
 Surface and Volume Properties
  Accessible surface: 584.055  Positive charged surface: 394.788  Negative charged surface: 189.267  Volume: 330.375
  Hydrophobic surface: 539.527  Hydrophilic surface: 44.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02827877
PUBCHEM-ZINC01855088