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IBS-ZINC04981638

 MMsINC code: MMs01910265
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1ccc(cc1)/C(=N/NC(=O)c1[nH]nc(c1)-c1c2c(ccc1)cccc2)/C
InChI:   InChI=1/C22H18N4O2/c1-14(15-9-11-17(27)12-10-15)23-26-22(28)21-13-20(24-25-21)19-8-4-6-16-5-2-3-7-18(16)19/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-14-

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Potential Energy
Epot(MMFF94)=126.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -6.34438  SlogP: 4.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253412  Sterimol/B1: 2.21229  Sterimol/B2: 2.63653  Sterimol/B3: 3.91355
  Sterimol/B4: 8.03349  Sterimol/L: 17.3674 
 
 Surface and Volume Properties
  Accessible surface: 641.818  Positive charged surface: 344.879  Negative charged surface: 285.703  Volume: 350.625
  Hydrophobic surface: 485.227  Hydrophilic surface: 156.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.