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ENAMINE-ZINC03190451

 MMsINC code: MMs01300952
Type: Tautomer
Formula: C19H23N6+
SMILES:   [NH+]=1CCCCCC=1N\N=C/c1cn(nc1-c1ccccc1)CCC#N
InChI:   InChI=1/C19H22N6/c20-11-7-13-25-15-17(19(24-25)16-8-3-1-4-9-16)14-22-23-18-10-5-2-6-12-21-18/h1,3-4,8-9,14-15H,2,5-7,10,12-13H2,(H,21,23)/p+1/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.435 g/mol  logS: -3.46122  SlogP: 1.70678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603754  Sterimol/B1: 2.51208  Sterimol/B2: 3.01609  Sterimol/B3: 3.70967
  Sterimol/B4: 11.1457  Sterimol/L: 16.5095 
 
 Surface and Volume Properties
  Accessible surface: 641.958  Positive charged surface: 448.149  Negative charged surface: 193.809  Volume: 344.375
  Hydrophobic surface: 472.743  Hydrophilic surface: 169.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01300951
ENAMINE-ZINC03190451