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ASINEX-ZINC00809655

 MMsINC code: MMs00174646
Type: Neutral
Formula: C16H18N3+
SMILES:   [nH+]1c2c(n(C)c1NCc1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H17N3/c1-12-7-9-13(10-8-12)11-17-16-18-14-5-3-4-6-15(14)19(16)2/h3-10H,11H2,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.53483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.341 g/mol  logS: -4.31422  SlogP: 3.53852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047545  Sterimol/B1: 3.64075  Sterimol/B2: 3.64987  Sterimol/B3: 4.18991
  Sterimol/B4: 4.67359  Sterimol/L: 16.8442 
 
 Surface and Volume Properties
  Accessible surface: 525.886  Positive charged surface: 351.375  Negative charged surface: 174.511  Volume: 266.625
  Hydrophobic surface: 448.885  Hydrophilic surface: 77.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00174647
ASINEX-ZINC00809655