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PUBCHEM-ZINC00215971

 MMsINC code: MMs02640775
Type: Neutral
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)=169.731 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: 0.0615156  Sterimol/B1: 2.11391  Sterimol/B2: 2.61148  Sterimol/B3: 4.30716
  Sterimol/B4: 8.84424  Sterimol/L: 16.0261 
 
 Surface and Volume Properties
  Accessible surface: 570.969  Positive charged surface: 333.856  Negative charged surface: 237.113  Volume: 332.25
  Hydrophobic surface: 552.858  Hydrophilic surface: 18.111
 
 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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Ions/Tautomers related molecules


MMs02640776
PUBCHEM-ZINC00215971