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ENAMINE-ZINC03255186

 MMsINC code: MMs01333085
Type: Neutral
Formula: C17H19Cl3N4O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(O)CN1CCN(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/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=125.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.724 g/mol  logS: -4.70867  SlogP: 2.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249476  Sterimol/B1: 3.44442  Sterimol/B2: 3.51123  Sterimol/B3: 4.42319
  Sterimol/B4: 5.32155  Sterimol/L: 21.5537 
 
 Surface and Volume Properties
  Accessible surface: 661.668  Positive charged surface: 393.981  Negative charged surface: 267.687  Volume: 356.375
  Hydrophobic surface: 584.624  Hydrophilic surface: 77.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01333086
ENAMINE-ZINC03255186