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CHEMBRIDGE-ZINC04981126

 MMsINC code: MMs00818455
Type: Tautomer
Formula: C20H23ClN2
SMILES:   Clc1cc(N2CCN(CC2)C\C(=C/c2ccccc2)\C)ccc1
InChI:   InChI=1/C20H23ClN2/c1-17(14-18-6-3-2-4-7-18)16-22-10-12-23(13-11-22)20-9-5-8-19(21)15-20/h2-9,14-15H,10-13,16H2,1H3/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.871 g/mol  logS: -4.38398  SlogP: 4.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562635  Sterimol/B1: 3.01038  Sterimol/B2: 3.05407  Sterimol/B3: 4.55175
  Sterimol/B4: 6.52733  Sterimol/L: 17.8672 
 
 Surface and Volume Properties
  Accessible surface: 596.639  Positive charged surface: 362.569  Negative charged surface: 234.07  Volume: 333
  Hydrophobic surface: 574.865  Hydrophilic surface: 21.774
 
 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:


MMs00818454
CHEMBRIDGE-ZINC04981126