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CHEMBRIDGE-ZINC02230811

 MMsINC code: MMs00704994
Type: Tautomer
Formula: C19H22ClN3
SMILES:   Clc1ccccc1CN1CCN(\N=C\c2ccccc2C)CC1
InChI:   InChI=1/C19H22ClN3/c1-16-6-2-3-7-17(16)14-21-23-12-10-22(11-13-23)15-18-8-4-5-9-19(18)20/h2-9,14H,10-13,15H2,1H3/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.859 g/mol  logS: -4.28147  SlogP: 4.06652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430386  Sterimol/B1: 2.74364  Sterimol/B2: 3.5343  Sterimol/B3: 3.63631
  Sterimol/B4: 6.37204  Sterimol/L: 17.849 
 
 Surface and Volume Properties
  Accessible surface: 587.776  Positive charged surface: 376.732  Negative charged surface: 211.043  Volume: 331
  Hydrophobic surface: 566.3  Hydrophilic surface: 21.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00704993
CHEMBRIDGE-ZINC02230811