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PUBCHEM-ZINC02952815

 MMsINC code: MMs02965867
Type: Neutral
Formula: C19H19N3O5
SMILES:   O1c2c(C=C(C(=O)Nc3ccc(OC)cc3OC)C1=N)c(cnc2C)CO
InChI:   InChI=1/C19H19N3O5/c1-10-17-13(11(9-23)8-21-10)7-14(18(20)27-17)19(24)22-15-5-4-12(25-2)6-16(15)26-3/h4-8,20,23H,9H2,1-3H3,(H,22,24)/b20-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -3.90481  SlogP: 2.55769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015991  Sterimol/B1: 2.72509  Sterimol/B2: 3.01656  Sterimol/B3: 3.2881
  Sterimol/B4: 8.58611  Sterimol/L: 17.6137 
 
 Surface and Volume Properties
  Accessible surface: 625.713  Positive charged surface: 470.149  Negative charged surface: 155.564  Volume: 338.5
  Hydrophobic surface: 456.613  Hydrophilic surface: 169.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.