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ASINEX-ZINC04875267

 MMsINC code: MMs00392149
Type: Tautomer
Formula: C18H30N6+2
SMILES:   [NH+]1(CC[NH+](CC1)C)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C18H28N6/c1-3-7-17(23-14-12-22(2)13-15-23)18-19-20-21-24(18)11-10-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -1.80426  SlogP: -0.46793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133684  Sterimol/B1: 2.12139  Sterimol/B2: 4.48572  Sterimol/B3: 5.29306
  Sterimol/B4: 8.5821  Sterimol/L: 17.2369 
 
 Surface and Volume Properties
  Accessible surface: 624.136  Positive charged surface: 440.629  Negative charged surface: 150.458  Volume: 355.75
  Hydrophobic surface: 510.754  Hydrophilic surface: 113.382
 
 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:


MMs00392148
ASINEX-ZINC04875267