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PUBCHEM-ZINC05658955

 MMsINC code: MMs03338695
Type: Ionized
Formula: C18H23N4O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cn(nc1C)CC
InChI:   InChI=1/C18H22N4O/c1-4-22-10-15(11(2)21-22)17-18-13(7-8-19-17)14-9-12(23-3)5-6-16(14)20-18/h5-6,9-10,17,19-20H,4,7-8H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -2.51661  SlogP: 2.27209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137088  Sterimol/B1: 2.21412  Sterimol/B2: 2.85443  Sterimol/B3: 5.68323
  Sterimol/B4: 9.16143  Sterimol/L: 16.0338 
 
 Surface and Volume Properties
  Accessible surface: 587.696  Positive charged surface: 446.836  Negative charged surface: 134.705  Volume: 318.875
  Hydrophobic surface: 487.987  Hydrophilic surface: 99.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03338694
PUBCHEM-ZINC05658955