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ASINEX-ZINC04860263

 MMsINC code: MMs00387219
Type: Neutral
Formula: C17H24N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc(c1)C)NCc1ccccc1)C
InChI:   InChI=1/C17H23N5/c1-14-12-16(22-10-8-21(2)9-11-22)20-17(19-14)18-13-15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -3.02824  SlogP: 0.99822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630119  Sterimol/B1: 2.03359  Sterimol/B2: 3.29339  Sterimol/B3: 4.08811
  Sterimol/B4: 9.56538  Sterimol/L: 16.4161 
 
 Surface and Volume Properties
  Accessible surface: 598.962  Positive charged surface: 471.915  Negative charged surface: 127.047  Volume: 315.125
  Hydrophobic surface: 495.563  Hydrophilic surface: 103.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00387220
ASINEX-ZINC04860263