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PUBCHEM-ZINC06091822

 MMsINC code: MMs03537883
Type: Neutral
Formula: C19H22Cl2N4O2
SMILES:   Clc1cc(ccc1OCCCCCOc1ccc(cc1Cl)C(N)=N)C(N)=N
InChI:   InChI=1/C19H22Cl2N4O2/c20-14-10-12(18(22)23)4-6-16(14)26-8-2-1-3-9-27-17-7-5-13(19(24)25)11-15(17)21/h4-7,10-11H,1-3,8-9H2,(H3,22,23)(H3,24,25)

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Potential Energy
Epot(MMFF94)=79.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.317 g/mol  logS: -6.25963  SlogP: 4.18964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00422145  Sterimol/B1: 2.37457  Sterimol/B2: 2.3766  Sterimol/B3: 3.14284
  Sterimol/B4: 6.5552  Sterimol/L: 23.9198 
 
 Surface and Volume Properties
  Accessible surface: 701.813  Positive charged surface: 386.183  Negative charged surface: 315.629  Volume: 373.375
  Hydrophobic surface: 473.615  Hydrophilic surface: 228.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03537884
PUBCHEM-ZINC06091822