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PUBCHEM-ZINC01444918

 MMsINC code: MMs02806306
Type: Ionized
Formula: C16H22N4+2
SMILES:   [NH2+]=C(N)c1cc2cc(ccc2cc1C(=[NH2+])N)C(C)(C)C
InChI:   InChI=1/C16H20N4/c1-16(2,3)11-5-4-9-7-12(14(17)18)13(15(19)20)8-10(9)6-11/h4-8H,1-3H3,(H3,17,18)(H3,19,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -6.13932  SlogP: -0.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754326  Sterimol/B1: 3.51766  Sterimol/B2: 3.73043  Sterimol/B3: 3.77823
  Sterimol/B4: 5.53994  Sterimol/L: 14.5079 
 
 Surface and Volume Properties
  Accessible surface: 527.687  Positive charged surface: 389.02  Negative charged surface: 128.397  Volume: 285.625
  Hydrophobic surface: 262.684  Hydrophilic surface: 265.003
 
 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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Parent related molecule:


MMs02806305
PUBCHEM-ZINC01444918