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ASINEX-ZINC04850161

 MMsINC code: MMs00381243
Type: Neutral
Formula: C23H31ClN6+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29ClN6/c1-23(2,3)30-22(25-26-27-30)21(19-9-11-20(24)12-10-19)29-15-13-28(14-16-29)17-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.996 g/mol  logS: -4.18241  SlogP: 1.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111337  Sterimol/B1: 2.3103  Sterimol/B2: 4.35429  Sterimol/B3: 4.66043
  Sterimol/B4: 10.663  Sterimol/L: 16.5021 
 
 Surface and Volume Properties
  Accessible surface: 701.797  Positive charged surface: 420.1  Negative charged surface: 248.408  Volume: 429.375
  Hydrophobic surface: 608.669  Hydrophilic surface: 93.128
 
 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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Ions/Tautomers related molecules


MMs00381244
ASINEX-ZINC04850161


MMs00381245
ASINEX-ZINC04850161