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ENAMINE-ZINC05068479

 MMsINC code: MMs01582038
Type: Neutral
Formula: C24H17N6+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1cn(nc1-c1cccnc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C24H16N6/c25-14-18(24-27-21-10-4-5-11-22(21)28-24)13-19-16-30(20-8-2-1-3-9-20)29-23(19)17-7-6-12-26-15-17/h1-13,15-16H,(H,27,28)/p+1/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.442 g/mol  logS: -5.5372  SlogP: 4.29388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174796  Sterimol/B1: 2.54267  Sterimol/B2: 3.31591  Sterimol/B3: 3.7
  Sterimol/B4: 10.1182  Sterimol/L: 18.9697 
 
 Surface and Volume Properties
  Accessible surface: 680.074  Positive charged surface: 381.71  Negative charged surface: 298.364  Volume: 381.5
  Hydrophobic surface: 521.954  Hydrophilic surface: 158.12
 
 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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Ions/Tautomers related molecules


MMs01582039
ENAMINE-ZINC05068479