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ENAMINE-ZINC02703690

 MMsINC code: MMs01286062
Type: Tautomer
Formula: C18H18Cl3N3
SMILES:   Clc1cc(ccc1Cl)\C=N\N1CCN(CC1)Cc1ccc(Cl)cc1
InChI:   InChI=1/C18H18Cl3N3/c19-16-4-1-14(2-5-16)13-23-7-9-24(10-8-23)22-12-15-3-6-17(20)18(21)11-15/h1-6,11-12H,7-10,13H2/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.722 g/mol  logS: -5.27613  SlogP: 5.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343589  Sterimol/B1: 2.55446  Sterimol/B2: 4.22015  Sterimol/B3: 4.49685
  Sterimol/B4: 5.16371  Sterimol/L: 20.5495 
 
 Surface and Volume Properties
  Accessible surface: 635.854  Positive charged surface: 325.751  Negative charged surface: 310.103  Volume: 341.875
  Hydrophobic surface: 607.424  Hydrophilic surface: 28.43
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01286061
ENAMINE-ZINC02703690