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PUBCHEM-ZINC04695072

 MMsINC code: MMs03158356
Type: Neutral
Formula: C21H23NO2
SMILES:   O(C)c1ccc2c(cccc2)c1CN(Cc1ccccc1)CCO
InChI:   InChI=1/C21H23NO2/c1-24-21-12-11-18-9-5-6-10-19(18)20(21)16-22(13-14-23)15-17-7-3-2-4-8-17/h2-12,23H,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.74995  SlogP: 4.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16521  Sterimol/B1: 2.26903  Sterimol/B2: 3.20622  Sterimol/B3: 4.74311
  Sterimol/B4: 8.84438  Sterimol/L: 14.9641 
 
 Surface and Volume Properties
  Accessible surface: 556.899  Positive charged surface: 386.927  Negative charged surface: 161.849  Volume: 331.25
  Hydrophobic surface: 507.954  Hydrophilic surface: 48.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03158357
PUBCHEM-ZINC04695072