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ASINEX-ZINC04230570

 MMsINC code: MMs00319739
Type: Neutral
Formula: C18H25ClN5+
SMILES:   Clc1ccc(cc1)C([NH+]1CCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H24ClN5/c19-15-10-8-14(9-11-15)17(23-12-4-5-13-23)18-20-21-22-24(18)16-6-2-1-3-7-16/h8-11,16-17H,1-7,12-13H2/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.886 g/mol  logS: -3.43406  SlogP: 2.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175058  Sterimol/B1: 2.48415  Sterimol/B2: 5.90779  Sterimol/B3: 6.05267
  Sterimol/B4: 6.2072  Sterimol/L: 13.8268 
 
 Surface and Volume Properties
  Accessible surface: 579.517  Positive charged surface: 367.123  Negative charged surface: 178.203  Volume: 340
  Hydrophobic surface: 537.697  Hydrophilic surface: 41.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00319740
ASINEX-ZINC04230570