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SIAL-ZINC04532230

 MMsINC code: MMs03918206
Type: Neutral
Formula: C23H18N2O5
SMILES:   Oc1ccc(cc1)C1N(N=C(C1)c1ccccc1)c1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C23H18N2O5/c26-19-8-6-15(7-9-19)21-13-20(14-4-2-1-3-5-14)24-25(21)18-11-16(22(27)28)10-17(12-18)23(29)30/h1-12,21,26H,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=101.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -4.7568  SlogP: 4.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100238  Sterimol/B1: 3.83339  Sterimol/B2: 4.31352  Sterimol/B3: 6.1604
  Sterimol/B4: 7.52444  Sterimol/L: 16.9961 
 
 Surface and Volume Properties
  Accessible surface: 657.727  Positive charged surface: 378.55  Negative charged surface: 279.176  Volume: 369.75
  Hydrophobic surface: 407.764  Hydrophilic surface: 249.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03918207
SIAL-ZINC04532230