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ASINEX-ZINC00049567

 MMsINC code: MMs00064736
Type: Neutral
Formula: C16H20N3+
SMILES:   [NH+]1(CCCCC1)Cc1n(c2c(cccc2)c1C#N)C
InChI:   InChI=1/C16H19N3/c1-18-15-8-4-3-7-13(15)14(11-17)16(18)12-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-10,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.357 g/mol  logS: -2.67385  SlogP: 2.24438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128057  Sterimol/B1: 2.01531  Sterimol/B2: 3.31496  Sterimol/B3: 4.74068
  Sterimol/B4: 7.78113  Sterimol/L: 14.1409 
 
 Surface and Volume Properties
  Accessible surface: 494.524  Positive charged surface: 344.352  Negative charged surface: 144.239  Volume: 272.5
  Hydrophobic surface: 416.845  Hydrophilic surface: 77.679
 
 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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Ions/Tautomers related molecules


MMs00064737
ASINEX-ZINC00049567