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PUBCHEM-ZINC04925429

 MMsINC code: MMs03184278
Type: Ionized
Formula: C24H25N6O+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C([NH+]1CCc2c(C1)cccc2)c1ncccc1
InChI:   InChI=1/C24H24N6O/c1-31-21-11-9-18(10-12-21)16-30-24(26-27-28-30)23(22-8-4-5-14-25-22)29-15-13-19-6-2-3-7-20(19)17-29/h2-12,14,23H,13,15-17H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -3.34108  SlogP: 2.48387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187872  Sterimol/B1: 2.15819  Sterimol/B2: 4.34131  Sterimol/B3: 6.62179
  Sterimol/B4: 9.15246  Sterimol/L: 16.9298 
 
 Surface and Volume Properties
  Accessible surface: 666.745  Positive charged surface: 429.68  Negative charged surface: 203.611  Volume: 411.25
  Hydrophobic surface: 602.837  Hydrophilic surface: 63.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03184277
PUBCHEM-ZINC04925429