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CHEMDIV-ZINC00071426

 MMsINC code: MMs00830611
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1cc2c(nc(C)c(CN(Cc3ccccc3)C)c2O)cc1
InChI:   InChI=1/C20H22N2O2/c1-14-18(13-22(2)12-15-7-5-4-6-8-15)20(23)17-11-16(24-3)9-10-19(17)21-14/h4-11H,12-13H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.61459  SlogP: 4.42222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855142  Sterimol/B1: 2.205  Sterimol/B2: 3.95302  Sterimol/B3: 4.09043
  Sterimol/B4: 7.61145  Sterimol/L: 17.3003 
 
 Surface and Volume Properties
  Accessible surface: 573.437  Positive charged surface: 387.616  Negative charged surface: 180.791  Volume: 324.25
  Hydrophobic surface: 510.641  Hydrophilic surface: 62.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00830612
CHEMDIV-ZINC00071426