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ENAMINE-ZINC02597233

 MMsINC code: MMs01252217
Type: Tautomer
Formula: C20H23Cl2N3
SMILES:   Clc1cc(ccc1Cl)\C=N\N1CCN(CC1)Cc1ccc(cc1C)C
InChI:   InChI=1/C20H23Cl2N3/c1-15-3-5-18(16(2)11-15)14-24-7-9-25(10-8-24)23-13-17-4-6-19(21)20(22)12-17/h3-6,11-13H,7-10,14H2,1-2H3/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.331 g/mol  logS: -5.48968  SlogP: 5.02834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415663  Sterimol/B1: 2.51585  Sterimol/B2: 4.08591  Sterimol/B3: 4.71559
  Sterimol/B4: 5.69924  Sterimol/L: 20.8428 
 
 Surface and Volume Properties
  Accessible surface: 656.2  Positive charged surface: 382.535  Negative charged surface: 273.666  Volume: 361.875
  Hydrophobic surface: 628.214  Hydrophilic surface: 27.986
 
 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:


MMs01252216
ENAMINE-ZINC02597233