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IFLAB-ZINC01409691

 MMsINC code: MMs01984362
Type: Tautomer
Formula: C18H22N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)CC1=NC=2N(CCCCC=2)C1=O
InChI:   InChI=1/C18H22N2O4/c1-22-14-10-12(11-15(23-2)17(14)24-3)9-13-18(21)20-8-6-4-5-7-16(20)19-13/h7,10-11H,4-6,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.27422  SlogP: 2.56337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124827  Sterimol/B1: 2.40605  Sterimol/B2: 4.43808  Sterimol/B3: 4.70197
  Sterimol/B4: 9.36103  Sterimol/L: 16.116 
 
 Surface and Volume Properties
  Accessible surface: 610.772  Positive charged surface: 501.889  Negative charged surface: 108.883  Volume: 319.5
  Hydrophobic surface: 517.029  Hydrophilic surface: 93.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01984360
IFLAB-ZINC01409691