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ENAMINE-ZINC05070233

 MMsINC code: MMs01582355
Type: Neutral
Formula: C25H19N6+
SMILES:   [nH+]1c2c(n(C)c1/C(=C\c1cn(nc1-c1cccnc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C25H18N6/c1-30-23-12-6-5-11-22(23)28-25(30)19(15-26)14-20-17-31(21-9-3-2-4-10-21)29-24(20)18-8-7-13-27-16-18/h2-14,16-17H,1H3/p+1/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.469 g/mol  logS: -5.43121  SlogP: 4.66348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240432  Sterimol/B1: 2.37452  Sterimol/B2: 2.59486  Sterimol/B3: 4.45867
  Sterimol/B4: 10.8521  Sterimol/L: 19.0151 
 
 Surface and Volume Properties
  Accessible surface: 699.748  Positive charged surface: 408.365  Negative charged surface: 291.384  Volume: 399.75
  Hydrophobic surface: 553.316  Hydrophilic surface: 146.432
 
 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: 0
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Ions/Tautomers related molecules


MMs01582356
ENAMINE-ZINC05070233