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ASINEX-ZINC00278957

 MMsINC code: MMs00106729
Type: Ionized
Formula: C15H19N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1ncccc1
InChI:   InChI=1/C15H18N4/c1-3-7-16-14(5-1)13-18-9-11-19(12-10-18)15-6-2-4-8-17-15/h1-8H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.345 g/mol  logS: -1.05043  SlogP: 0.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606146  Sterimol/B1: 2.86633  Sterimol/B2: 3.88734  Sterimol/B3: 4.06036
  Sterimol/B4: 4.38332  Sterimol/L: 16.0496 
 
 Surface and Volume Properties
  Accessible surface: 505.087  Positive charged surface: 391.937  Negative charged surface: 113.15  Volume: 267.75
  Hydrophobic surface: 449.934  Hydrophilic surface: 55.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00106727
ASINEX-ZINC00278957