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CHEMDIV-ZINC00101616

 MMsINC code: MMs00832727
Type: Neutral
Formula: C20H22N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN(Cc1ccccc1)C)C
InChI:   InChI=1/C20H22N2O/c1-14-9-10-19-17(11-14)20(23)18(15(2)21-19)13-22(3)12-16-7-5-4-6-8-16/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)=100.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.03813  SlogP: 4.72204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083979  Sterimol/B1: 2.88765  Sterimol/B2: 3.23485  Sterimol/B3: 4.10423
  Sterimol/B4: 7.94904  Sterimol/L: 16.0622 
 
 Surface and Volume Properties
  Accessible surface: 563.565  Positive charged surface: 355.269  Negative charged surface: 202.985  Volume: 318.5
  Hydrophobic surface: 503.769  Hydrophilic surface: 59.796
 
 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


MMs00832728
CHEMDIV-ZINC00101616