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PUBCHEM-ZINC06258287

 MMsINC code: MMs03644000
Type: Ionized
Formula: C15H19N4+
SMILES:   [NH+]1(CCNCC1)C(c1ccncc1)c1ncccc1
InChI:   InChI=1/C15H18N4/c1-2-6-18-14(3-1)15(13-4-7-16-8-5-13)19-11-9-17-10-12-19/h1-8,15,17H,9-12H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.345 g/mol  logS: -0.55226  SlogP: 0.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244552  Sterimol/B1: 2.94473  Sterimol/B2: 3.03686  Sterimol/B3: 4.58926
  Sterimol/B4: 8.23157  Sterimol/L: 11.7946 
 
 Surface and Volume Properties
  Accessible surface: 488.776  Positive charged surface: 395.157  Negative charged surface: 93.619  Volume: 268.125
  Hydrophobic surface: 427.458  Hydrophilic surface: 61.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03643999
PUBCHEM-ZINC06258287