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ASINEX-ZINC04847912

 MMsINC code: MMs00378228
Type: Tautomer
Formula: C20H25ClN6+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C20H23ClN6/c1-25-11-13-26(14-12-25)19(17-7-9-18(21)10-8-17)20-22-23-24-27(20)15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.915 g/mol  logS: -3.20078  SlogP: 0.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29108  Sterimol/B1: 4.20621  Sterimol/B2: 5.1586  Sterimol/B3: 6.14278
  Sterimol/B4: 9.19378  Sterimol/L: 12.9339 
 
 Surface and Volume Properties
  Accessible surface: 621.787  Positive charged surface: 382.626  Negative charged surface: 205.9  Volume: 376.125
  Hydrophobic surface: 525.057  Hydrophilic surface: 96.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00378227
ASINEX-ZINC04847912