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PUBCHEM-ZINC05139311

 MMsINC code: MMs03211297
Type: Ionized
Formula: C16H23N4+
SMILES:   [NH+](CCN(c1ncccc1)c1ncccc1)(CC)CC
InChI:   InChI=1/C16H22N4/c1-3-19(4-2)13-14-20(15-9-5-7-11-17-15)16-10-6-8-12-18-16/h5-12H,3-4,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.388 g/mol  logS: -1.77031  SlogP: 1.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127314  Sterimol/B1: 2.57472  Sterimol/B2: 4.76438  Sterimol/B3: 5.68499
  Sterimol/B4: 6.4766  Sterimol/L: 12.5302 
 
 Surface and Volume Properties
  Accessible surface: 546.653  Positive charged surface: 398.278  Negative charged surface: 148.375  Volume: 299.375
  Hydrophobic surface: 476.039  Hydrophilic surface: 70.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03211296
PUBCHEM-ZINC05139311