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ASINEX-ZINC04631310

 MMsINC code: MMs00356733
Type: Neutral
Formula: C23H19N3O
SMILES:   O(CC)c1ccc2c(cccc2)c1\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C23H19N3O/c1-3-27-22-11-9-16-6-4-5-7-18(16)19(22)13-17(14-24)23-25-20-10-8-15(2)12-21(20)26-23/h4-13H,3H2,1-2H3,(H,25,26)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -7.00003  SlogP: 5.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381882  Sterimol/B1: 2.48155  Sterimol/B2: 2.83706  Sterimol/B3: 4.653
  Sterimol/B4: 10.6599  Sterimol/L: 17.5297 
 
 Surface and Volume Properties
  Accessible surface: 625.905  Positive charged surface: 360.37  Negative charged surface: 254.464  Volume: 352.875
  Hydrophobic surface: 528.503  Hydrophilic surface: 97.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.