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ENAMINE-ZINC05024748

 MMsINC code: MMs01577264
Type: Tautomer
Formula: C18H19Cl2N3
SMILES:   Clc1cc(ccc1)\C=N\N1CCN(CC1)Cc1ccc(Cl)cc1
InChI:   InChI=1/C18H19Cl2N3/c19-17-6-4-15(5-7-17)14-22-8-10-23(11-9-22)21-13-16-2-1-3-18(20)12-16/h1-7,12-13H,8-11,14H2/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.277 g/mol  logS: -4.54184  SlogP: 4.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392738  Sterimol/B1: 3.01085  Sterimol/B2: 3.36479  Sterimol/B3: 3.40849
  Sterimol/B4: 6.5517  Sterimol/L: 18.5716 
 
 Surface and Volume Properties
  Accessible surface: 615.132  Positive charged surface: 338.115  Negative charged surface: 277.017  Volume: 328
  Hydrophobic surface: 588.223  Hydrophilic surface: 26.909
 
 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:


MMs01577263
ENAMINE-ZINC05024748