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NCID-ZINC01684898

 MMsINC code: MMs02318193
Type: Ionized
Formula: C16H25N4+
SMILES:   [NH+](CCCNc1c2nc(N)ccc2ccc1)(CC)CC
InChI:   InChI=1/C16H24N4/c1-3-20(4-2)12-6-11-18-14-8-5-7-13-9-10-15(17)19-16(13)14/h5,7-10,18H,3-4,6,11-12H2,1-2H3,(H2,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.404 g/mol  logS: -2.53171  SlogP: 1.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491702  Sterimol/B1: 2.11018  Sterimol/B2: 4.30548  Sterimol/B3: 5.23877
  Sterimol/B4: 6.4255  Sterimol/L: 15.8684 
 
 Surface and Volume Properties
  Accessible surface: 572.182  Positive charged surface: 422.573  Negative charged surface: 144.258  Volume: 298
  Hydrophobic surface: 411.216  Hydrophilic surface: 160.966
 
 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:


MMs02318191
NCID-ZINC01684898