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PUBCHEM-ZINC05740019

 MMsINC code: MMs03367896
Type: Neutral
Formula: C20H17N3O5
SMILES:   OC=1N(c2cc(C)c(cc2)C)C(=O)NC(=O)C=1\C=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H17N3O5/c1-11-3-8-15(9-12(11)2)23-18(25)16(17(24)22-20(23)28)10-21-14-6-4-13(5-7-14)19(26)27/h3-10,25H,1-2H3,(H,26,27)(H,22,24,28)/b21-10+

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Potential Energy
Epot(MMFF94)=88.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.97222  SlogP: 3.22994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558001  Sterimol/B1: 2.60339  Sterimol/B2: 3.61177  Sterimol/B3: 4.78172
  Sterimol/B4: 7.2154  Sterimol/L: 19.4712 
 
 Surface and Volume Properties
  Accessible surface: 627.674  Positive charged surface: 369.976  Negative charged surface: 257.699  Volume: 340.25
  Hydrophobic surface: 379.972  Hydrophilic surface: 247.702
 
 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: 1
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Ions/Tautomers related molecules


MMs03367897
PUBCHEM-ZINC05740019