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ENAMINE-ZINC04864160

 MMsINC code: MMs01558805
Type: Neutral
Formula: C25H18N5+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1cn(nc1-c1ccccc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C25H17N5/c26-16-19(25-27-22-13-7-8-14-23(22)28-25)15-20-17-30(21-11-5-2-6-12-21)29-24(20)18-9-3-1-4-10-18/h1-15,17H,(H,27,28)/p+1/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.454 g/mol  logS: -6.79534  SlogP: 4.89888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431324  Sterimol/B1: 2.52121  Sterimol/B2: 3.02592  Sterimol/B3: 4.2199
  Sterimol/B4: 10.9502  Sterimol/L: 19.0672 
 
 Surface and Volume Properties
  Accessible surface: 697.688  Positive charged surface: 368.458  Negative charged surface: 329.229  Volume: 388.375
  Hydrophobic surface: 554.125  Hydrophilic surface: 143.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs01558806
ENAMINE-ZINC04864160