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ASINEX-ZINC01351839

 MMsINC code: MMs00243153
Type: Tautomer
Formula: C18H29ClN6+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1CCC(C)C
InChI:   InChI=1/C18H27ClN6/c1-14(2)8-9-25-18(20-21-22-25)17(15-4-6-16(19)7-5-15)24-12-10-23(3)11-13-24/h4-7,14,17H,8-13H2,1-3H3/p+2/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.925 g/mol  logS: -2.9923  SlogP: 0.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164374  Sterimol/B1: 2.25758  Sterimol/B2: 2.54186  Sterimol/B3: 6.99289
  Sterimol/B4: 10.9229  Sterimol/L: 15.399 
 
 Surface and Volume Properties
  Accessible surface: 637.69  Positive charged surface: 419.708  Negative charged surface: 185.205  Volume: 369.625
  Hydrophobic surface: 508.667  Hydrophilic surface: 129.023
 
 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:


MMs00243152
ASINEX-ZINC01351839