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ASINEX-ZINC04850103

 MMsINC code: MMs00381117
Type: Neutral
Formula: C17H26ClN6+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2nnnn2C(C)(C)C)c(cc1)C
InChI:   InChI=1/C17H25ClN6/c1-13-5-6-14(18)11-15(13)23-9-7-22(8-10-23)12-16-19-20-21-24(16)17(2,3)4/h5-6,11H,7-10,12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.89 g/mol  logS: -2.65533  SlogP: 1.87292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901754  Sterimol/B1: 2.10456  Sterimol/B2: 4.16794  Sterimol/B3: 4.42562
  Sterimol/B4: 7.31572  Sterimol/L: 17.1013 
 
 Surface and Volume Properties
  Accessible surface: 596.145  Positive charged surface: 353.548  Negative charged surface: 208.655  Volume: 348.125
  Hydrophobic surface: 494.857  Hydrophilic surface: 101.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00381118
ASINEX-ZINC04850103