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NCID-ZINC01697660

 MMsINC code: MMs02328168
Type: Neutral
Formula: C20H25NO2
SMILES:   OC1(CCN(CC1)CCC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO2/c22-19(17-7-3-1-4-8-17)11-14-21-15-12-20(23,13-16-21)18-9-5-2-6-10-18/h1-10,19,22-23H,11-16H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.3733  SlogP: 3.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887021  Sterimol/B1: 2.23657  Sterimol/B2: 3.82263  Sterimol/B3: 4.29788
  Sterimol/B4: 6.31473  Sterimol/L: 17.7986 
 
 Surface and Volume Properties
  Accessible surface: 590.151  Positive charged surface: 376.465  Negative charged surface: 213.687  Volume: 322
  Hydrophobic surface: 525.482  Hydrophilic surface: 64.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02328169
NCID-ZINC01697660