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CHEMDIV-ZINC05477966

 MMsINC code: MMs00996279
Type: Neutral
Formula: C16H24N6+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(ccc2n1)C)C)C(C)C
InChI:   InChI=1/C16H22N6/c1-10(2)22-8-17-15(18-9-22)21-16-19-12(4)13-7-11(3)5-6-14(13)20-16/h5-7,10H,8-9H2,1-4H3,(H2,17,18,19,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-126.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.41 g/mol  logS: -3.72492  SlogP: -1.09336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023127  Sterimol/B1: 2.7028  Sterimol/B2: 3.02083  Sterimol/B3: 3.21965
  Sterimol/B4: 7.50845  Sterimol/L: 17.1117 
 
 Surface and Volume Properties
  Accessible surface: 571.308  Positive charged surface: 420.139  Negative charged surface: 145.762  Volume: 308
  Hydrophobic surface: 422.261  Hydrophilic surface: 149.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00996280
CHEMDIV-ZINC05477966