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ENAMINE-ZINC03255184

 MMsINC code: MMs01333082
Type: Ionized
Formula: C17H20Cl3N4O2+
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(O)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H19Cl3N4O2/c18-13-8-15(20)16(9-14(13)19)26-11-12(25)10-23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,8-9,12,25H,4-7,10-11H2/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.732 g/mol  logS: -4.68428  SlogP: 1.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029844  Sterimol/B1: 2.76016  Sterimol/B2: 4.09667  Sterimol/B3: 4.77091
  Sterimol/B4: 4.8195  Sterimol/L: 21.9113 
 
 Surface and Volume Properties
  Accessible surface: 668.577  Positive charged surface: 406.811  Negative charged surface: 261.766  Volume: 359.75
  Hydrophobic surface: 584.754  Hydrophilic surface: 83.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01333081
ENAMINE-ZINC03255184