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ENAMINE-ZINC04865193

 MMsINC code: MMs01559726
Type: Neutral
Formula: C23H19N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1ccc(N(C)c3ccccc3)cc1)/C#N)cccc2
InChI:   InChI=1/C23H18N4/c1-27(19-7-3-2-4-8-19)20-13-11-17(12-14-20)15-18(16-24)23-25-21-9-5-6-10-22(21)26-23/h2-15H,1H3,(H,25,26)/p+1/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.433 g/mol  logS: -5.99752  SlogP: 4.81408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388942  Sterimol/B1: 2.1732  Sterimol/B2: 3.13815  Sterimol/B3: 4.68879
  Sterimol/B4: 7.18852  Sterimol/L: 20.7307 
 
 Surface and Volume Properties
  Accessible surface: 646.628  Positive charged surface: 391.995  Negative charged surface: 254.634  Volume: 359.25
  Hydrophobic surface: 525.503  Hydrophilic surface: 121.125
 
 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


MMs01559727
ENAMINE-ZINC04865193