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PUBCHEM-ZINC01181218

 MMsINC code: MMs02784158
Type: Neutral
Formula: C23H20N4O6
SMILES:   O(C)c1c(OC)cc(N2C(=O)\C(=C/c3cn(nc3)-c3ccccc3)\C(=O)NC2=O)cc
1OC
InChI:   InChI=1/C23H20N4O6/c1-31-18-10-16(11-19(32-2)20(18)33-3)27-22(29)17(21(28)25-23(27)30)9-14-12-24-26(13-14)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,25,28,30)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.435 g/mol  logS: -4.83402  SlogP: 2.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471056  Sterimol/B1: 2.31563  Sterimol/B2: 3.56051  Sterimol/B3: 4.80733
  Sterimol/B4: 9.52282  Sterimol/L: 22.2117 
 
 Surface and Volume Properties
  Accessible surface: 722.271  Positive charged surface: 484.989  Negative charged surface: 237.282  Volume: 398
  Hydrophobic surface: 552.842  Hydrophilic surface: 169.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.