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CHEMBRIDGE-ZINC00215982

 MMsINC code: MMs00596258
Type: Ionized
Formula: C14H22N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)C\C(=C\C)\C
InChI:   InChI=1/C14H21N3/c1-3-13(2)12-16-8-10-17(11-9-16)14-6-4-5-7-15-14/h3-7H,8-12H2,1-2H3/p+1/b13-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.351 g/mol  logS: -1.23133  SlogP: 0.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797397  Sterimol/B1: 2.53869  Sterimol/B2: 2.77295  Sterimol/B3: 4.09684
  Sterimol/B4: 5.92008  Sterimol/L: 15.6065 
 
 Surface and Volume Properties
  Accessible surface: 497.144  Positive charged surface: 387.318  Negative charged surface: 109.826  Volume: 258.5
  Hydrophobic surface: 441.192  Hydrophilic surface: 55.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00596256
CHEMBRIDGE-ZINC00215982