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SIAL-ZINC05354000

 MMsINC code: MMs03930240
Type: Neutral
Formula: C22H18N4O2
SMILES:   Oc1cc(ccc1)/C(=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2)/C
InChI:   InChI=1/C22H18N4O2/c1-14(16-7-4-8-19(27)12-16)23-26-22(28)21-13-20(24-25-21)18-10-9-15-5-2-3-6-17(15)11-18/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-14+

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Potential Energy
Epot(MMFF94)=109.979 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: 0.00140716  Sterimol/B1: 2.02921  Sterimol/B2: 2.33921  Sterimol/B3: 2.53083
  Sterimol/B4: 6.91915  Sterimol/L: 22.4161 
 
 Surface and Volume Properties
  Accessible surface: 645.837  Positive charged surface: 345.102  Negative charged surface: 292.384  Volume: 353
  Hydrophobic surface: 477.246  Hydrophilic surface: 168.591
 
 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.