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PUBCHEM-ZINC05740029

 MMsINC code: MMs03367900
Type: Neutral
Formula: C21H19N3O5
SMILES:   OC=1N(c2cc(C)c(cc2)C)C(=O)NC(=O)C=1\C=N\c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C21H19N3O5/c1-12-7-8-16(9-13(12)2)24-19(26)17(18(25)23-21(24)28)11-22-15-6-4-5-14(10-15)20(27)29-3/h4-11,26H,1-3H3,(H,23,25,28)/b22-11+

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Potential Energy
Epot(MMFF94)=92.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -5.38455  SlogP: 3.31834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629862  Sterimol/B1: 2.96888  Sterimol/B2: 4.0594  Sterimol/B3: 4.53067
  Sterimol/B4: 6.70334  Sterimol/L: 21.2746 
 
 Surface and Volume Properties
  Accessible surface: 666.769  Positive charged surface: 425.032  Negative charged surface: 241.737  Volume: 360.75
  Hydrophobic surface: 473.743  Hydrophilic surface: 193.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.