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PUBCHEM-ZINC00215818

 MMsINC code: MMs02640706
Type: Neutral
Formula: C19H20Cl2N2
SMILES:   Clc1ccc(N2CCN(CC2)C/C(/Cl)=C\c2ccccc2)cc1
InChI:   InChI=1/C19H20Cl2N2/c20-17-6-8-19(9-7-17)23-12-10-22(11-13-23)15-18(21)14-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.289 g/mol  logS: -5.19786  SlogP: 4.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654482  Sterimol/B1: 2.24702  Sterimol/B2: 3.34738  Sterimol/B3: 4.46566
  Sterimol/B4: 6.51576  Sterimol/L: 18.5268 
 
 Surface and Volume Properties
  Accessible surface: 593.726  Positive charged surface: 315.921  Negative charged surface: 277.805  Volume: 328.25
  Hydrophobic surface: 580.697  Hydrophilic surface: 13.029
 
 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


MMs02640707
PUBCHEM-ZINC00215818