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PUBCHEM-ZINC06399541

 MMsINC code: MMs03707267
Type: Ionized
Formula: C20H26ClN6O2+
SMILES:   Clc1cnn(C(C(=O)Nc2nc3c(n2CC[NH+]2CCOCC2)cccc3)C)c1C
InChI:   InChI=1/C20H25ClN6O2/c1-14-16(21)13-22-27(14)15(2)19(28)24-20-23-17-5-3-4-6-18(17)26(20)8-7-25-9-11-29-12-10-25/h3-6,13,15H,7-12H2,1-2H3,(H,23,24,28)/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.921 g/mol  logS: -4.16668  SlogP: 1.67132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764923  Sterimol/B1: 2.16251  Sterimol/B2: 5.65657  Sterimol/B3: 5.81512
  Sterimol/B4: 8.01619  Sterimol/L: 18.2571 
 
 Surface and Volume Properties
  Accessible surface: 694.808  Positive charged surface: 456.817  Negative charged surface: 237.991  Volume: 394.875
  Hydrophobic surface: 573.368  Hydrophilic surface: 121.44
 
 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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MMs03707266
PUBCHEM-ZINC06399541