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CHEMBRIDGE-ZINC02472313

 MMsINC code: MMs00709918
Type: Tautomer
Formula: C23H23ClN2
SMILES:   Clc1ccc(cc1)CCNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H23ClN2/c1-2-26-22-6-4-3-5-20(22)21-15-18(9-12-23(21)26)16-25-14-13-17-7-10-19(24)11-8-17/h3-12,15,25H,2,13-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.904 g/mol  logS: -6.04684  SlogP: 6.33287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319677  Sterimol/B1: 2.12617  Sterimol/B2: 2.32798  Sterimol/B3: 4.89003
  Sterimol/B4: 8.26184  Sterimol/L: 20.4496 
 
 Surface and Volume Properties
  Accessible surface: 669.367  Positive charged surface: 371.053  Negative charged surface: 286.662  Volume: 369.75
  Hydrophobic surface: 625.268  Hydrophilic surface: 44.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00709917
CHEMBRIDGE-ZINC02472313