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PUBCHEM-ZINC05316003

 MMsINC code: MMs03238207
Type: Ionized
Formula: C13H23N4+
SMILES:   [NH+](CC\N=C(/N)\c1ccc(N)cc1)(CC)CC
InChI:   InChI=1/C13H22N4/c1-3-17(4-2)10-9-16-13(15)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H2,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.355 g/mol  logS: -1.98057  SlogP: -0.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626459  Sterimol/B1: 2.04368  Sterimol/B2: 2.69551  Sterimol/B3: 4.36076
  Sterimol/B4: 6.04823  Sterimol/L: 16.1253 
 
 Surface and Volume Properties
  Accessible surface: 515.195  Positive charged surface: 386.72  Negative charged surface: 128.475  Volume: 260
  Hydrophobic surface: 342.738  Hydrophilic surface: 172.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03238206
PUBCHEM-ZINC05316003