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PUBCHEM-ZINC05929510

 MMsINC code: MMs03448477
Type: Ionized
Formula: C16H24N4+2
SMILES:   [NH2+](C(C)c1ncccc1)CC[NH2+]C(C)c1ncccc1
InChI:   InChI=1/C16H22N4/c1-13(15-7-3-5-9-19-15)17-11-12-18-14(2)16-8-4-6-10-20-16/h3-10,13-14,17-18H,11-12H2,1-2H3/p+2/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.396 g/mol  logS: -1.05542  SlogP: 0.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084429  Sterimol/B1: 2.19072  Sterimol/B2: 3.04936  Sterimol/B3: 5.00333
  Sterimol/B4: 6.49771  Sterimol/L: 16.9614 
 
 Surface and Volume Properties
  Accessible surface: 576.327  Positive charged surface: 427.97  Negative charged surface: 148.357  Volume: 295.875
  Hydrophobic surface: 497.531  Hydrophilic surface: 78.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03448476
PUBCHEM-ZINC05929510