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CHEMDIV-ZINC02415630

 MMsINC code: MMs00875297
Type: Neutral
Formula: C16H24N6+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2c(n1)cccc2)C)CCCC
InChI:   InChI=1/C16H22N6/c1-3-4-9-22-10-17-15(18-11-22)21-16-19-12(2)13-7-5-6-8-14(13)20-16/h5-8H,3-4,9-11H2,1-2H3,(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)=-134.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.41 g/mol  logS: -3.64078  SlogP: -1.01008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311717  Sterimol/B1: 2.55606  Sterimol/B2: 3.63118  Sterimol/B3: 4.30018
  Sterimol/B4: 7.07679  Sterimol/L: 17.0677 
 
 Surface and Volume Properties
  Accessible surface: 581.523  Positive charged surface: 438.14  Negative charged surface: 138.486  Volume: 307.5
  Hydrophobic surface: 437.741  Hydrophilic surface: 143.782
 
 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


MMs00875298
CHEMDIV-ZINC02415630