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ASINEX-ZINC04847656

 MMsINC code: MMs00377692
Type: Neutral
Formula: C16H24N5+
SMILES:   [NH+]1(CCC(CC1)C)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C16H23N5/c1-14-7-10-20(11-8-14)13-16-17-18-19-21(16)12-9-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.403 g/mol  logS: -2.00709  SlogP: 1.26337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941718  Sterimol/B1: 2.56126  Sterimol/B2: 2.84713  Sterimol/B3: 4.62485
  Sterimol/B4: 7.9261  Sterimol/L: 15.2359 
 
 Surface and Volume Properties
  Accessible surface: 556.511  Positive charged surface: 361.954  Negative charged surface: 160.495  Volume: 302.75
  Hydrophobic surface: 477.901  Hydrophilic surface: 78.61
 
 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


MMs00377693
ASINEX-ZINC04847656