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CHEMDIV-ZINC00216735

 MMsINC code: MMs00841988
Type: Tautomer
Formula: C20H23N3
SMILES:   n1(cc(c2c1cccc2)CN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H23N3/c1-21-15-17(19-9-5-6-10-20(19)21)16-22-11-13-23(14-12-22)18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -3.31083  SlogP: 4.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124678  Sterimol/B1: 2.18126  Sterimol/B2: 3.51438  Sterimol/B3: 4.79087
  Sterimol/B4: 7.67193  Sterimol/L: 15.9074 
 
 Surface and Volume Properties
  Accessible surface: 576.905  Positive charged surface: 398.611  Negative charged surface: 174.082  Volume: 321.25
  Hydrophobic surface: 550.464  Hydrophilic surface: 26.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00841987
CHEMDIV-ZINC00216735