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ENAMINE-ZINC05030958

 MMsINC code: MMs01577535
Type: Tautomer
Formula: C18H19Cl2N3
SMILES:   Clc1ccc(cc1)CN1CCN(\N=C\c2ccc(Cl)cc2)CC1
InChI:   InChI=1/C18H19Cl2N3/c19-17-5-1-15(2-6-17)13-21-23-11-9-22(10-12-23)14-16-3-7-18(20)8-4-16/h1-8,13H,9-12,14H2/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.523 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: 0.0360743  Sterimol/B1: 2.9561  Sterimol/B2: 3.30951  Sterimol/B3: 3.88846
  Sterimol/B4: 5.18956  Sterimol/L: 20.4975 
 
 Surface and Volume Properties
  Accessible surface: 619.668  Positive charged surface: 344.017  Negative charged surface: 275.652  Volume: 327.875
  Hydrophobic surface: 590.488  Hydrophilic surface: 29.18
 
 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:


MMs01577534
ENAMINE-ZINC05030958