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ASINEX-ZINC00195791

 MMsINC code: MMs00090009
Type: Neutral
Formula: C17H20N3+
SMILES:   [nH+]1c(CCC)c(CC)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C17H19N3/c1-3-8-15-13(4-2)16(12-9-6-5-7-10-12)14(11-18)17(19)20-15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -4.61787  SlogP: 3.13642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141872  Sterimol/B1: 3.41768  Sterimol/B2: 3.6909  Sterimol/B3: 4.40289
  Sterimol/B4: 7.12463  Sterimol/L: 14.2841 
 
 Surface and Volume Properties
  Accessible surface: 521.974  Positive charged surface: 346.607  Negative charged surface: 175.092  Volume: 285.625
  Hydrophobic surface: 341.064  Hydrophilic surface: 180.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00090010
ASINEX-ZINC00195791