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NCID-ZINC06005906

 MMsINC code: MMs02515999
Type: Ionized
Formula: C18H26N4O+2
SMILES:   Oc1c(cc(N=Nc2ccccc2)cc1C[NH+](C)C)C[NH+](C)C
InChI:   InChI=1/C18H24N4O/c1-21(2)12-14-10-17(11-15(18(14)23)13-22(3)4)20-19-16-8-6-5-7-9-16/h5-11,23H,12-13H2,1-4H3/p+2/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -2.60985  SlogP: 1.6294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951129  Sterimol/B1: 2.3831  Sterimol/B2: 2.57525  Sterimol/B3: 5.00238
  Sterimol/B4: 9.92272  Sterimol/L: 15.6739 
 
 Surface and Volume Properties
  Accessible surface: 626.785  Positive charged surface: 492.926  Negative charged surface: 133.859  Volume: 335.125
  Hydrophobic surface: 504.466  Hydrophilic surface: 122.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs02515998
NCID-ZINC06005906