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ASINEX-ZINC00301101

MMsINC code: MMs00113864

Type: Tautomer
Formula: C20H18N2O2
SMILES:   o1c(cnc1-c1ccccc1)-c1ccc(N\C(=C/C(=O)C)\C)cc1
InChI:   InChI=1/C20H18N2O2/c1-14(12-15(2)23)22-18-10-8-16(9-11-18)19-13-21-20(24-19)17-6-4-3-5-7-17/h3-13,22H,1-2H3/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -5.99415  SlogP: 4.9133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256324  Sterimol/B1: 2.11386  Sterimol/B2: 3.92326  Sterimol/B3: 4.65861
  Sterimol/B4: 5.5143  Sterimol/L: 20.5164 
 
 Surface and Volume Properties
  Accessible surface: 598.27  Positive charged surface: 362.392  Negative charged surface: 235.878  Volume: 317.25
  Hydrophobic surface: 525.778  Hydrophilic surface: 72.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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MMs00113863
ASINEX-ZINC00301101