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NCID-ZINC01556990

 MMsINC code: MMs02220297
Type: Neutral
Formula: C15H23N4+
SMILES:   [nH+]1c2c(ccc(N(C)C)c2)c(N(C)C)cc1N(C)C
InChI:   InChI=1/C15H22N4/c1-17(2)11-7-8-12-13(9-11)16-15(19(5)6)10-14(12)18(3)4/h7-10H,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.377 g/mol  logS: -2.04252  SlogP: 1.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458764  Sterimol/B1: 3.33202  Sterimol/B2: 3.42057  Sterimol/B3: 3.87272
  Sterimol/B4: 7.6108  Sterimol/L: 14.0207 
 
 Surface and Volume Properties
  Accessible surface: 526.714  Positive charged surface: 477.611  Negative charged surface: 44.952  Volume: 284.125
  Hydrophobic surface: 505.013  Hydrophilic surface: 21.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs02220298
NCID-ZINC01556990