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PUBCHEM-ZINC06582565

 MMsINC code: MMs03808307
Type: Ionized
Formula: C18H19N4+
SMILES:   [NH2+]1CCN(CC1)c1nc2ncccc2c(c1)-c1ccccc1
InChI:   InChI=1/C18H18N4/c1-2-5-14(6-3-1)16-13-17(22-11-9-19-10-12-22)21-18-15(16)7-4-8-20-18/h1-8,13,19H,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.378 g/mol  logS: -4.98134  SlogP: 1.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822687  Sterimol/B1: 2.12572  Sterimol/B2: 3.59504  Sterimol/B3: 3.66117
  Sterimol/B4: 9.20664  Sterimol/L: 14.1955 
 
 Surface and Volume Properties
  Accessible surface: 550.14  Positive charged surface: 409.162  Negative charged surface: 136.801  Volume: 295.25
  Hydrophobic surface: 441.452  Hydrophilic surface: 108.688
 
 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:


MMs03808306
PUBCHEM-ZINC06582565