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PUBCHEM-ZINC01179932

 MMsINC code: MMs02784020
Type: Neutral
Formula: C24H20N4O6
SMILES:   O(C)c1c(OC)cc(N2C(=O)\C(=C/c3cnc(nc3)-c3ccccc3)\C(=O)NC2=O)c
c1OC
InChI:   InChI=1/C24H20N4O6/c1-32-18-10-16(11-19(33-2)20(18)34-3)28-23(30)17(22(29)27-24(28)31)9-14-12-25-21(26-13-14)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,27,29,31)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.446 g/mol  logS: -6.26863  SlogP: 2.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432986  Sterimol/B1: 2.25698  Sterimol/B2: 4.14488  Sterimol/B3: 4.17914
  Sterimol/B4: 9.51742  Sterimol/L: 22.7178 
 
 Surface and Volume Properties
  Accessible surface: 735.658  Positive charged surface: 524.93  Negative charged surface: 205.079  Volume: 411.25
  Hydrophobic surface: 575.402  Hydrophilic surface: 160.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.