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SIAL-ZINC05297098

 MMsINC code: MMs03928244
Type: Neutral
Formula: C26H20N4O3
SMILES:   O(C)c1ccc2c(cccc2)c1-c1[nH]nc(c1)C(=O)N\N=C\c1c2c(ccc1O)cccc
2
InChI:   InChI=1/C26H20N4O3/c1-33-24-13-11-17-7-3-5-9-19(17)25(24)21-14-22(29-28-21)26(32)30-27-15-20-18-8-4-2-6-16(18)10-12-23(20)31/h2-15,31H,1H3,(H,28,29)(H,30,32)/b27-15+

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Potential Energy
Epot(MMFF94)=166.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.471 g/mol  logS: -7.96648  SlogP: 4.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200514  Sterimol/B1: 2.22594  Sterimol/B2: 2.31781  Sterimol/B3: 4.44404
  Sterimol/B4: 9.33777  Sterimol/L: 21.4974 
 
 Surface and Volume Properties
  Accessible surface: 726.504  Positive charged surface: 431.647  Negative charged surface: 274.992  Volume: 408.625
  Hydrophobic surface: 562.479  Hydrophilic surface: 164.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.