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CHEMBRIDGE-ZINC04949254

 MMsINC code: MMs00813087
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C)c1cc(ccc1OC)/C(=N\NC(=O)C1CC1c1ccccc1)/C
InChI:   InChI=1/C20H22N2O3/c1-13(15-9-10-18(24-2)19(11-15)25-3)21-22-20(23)17-12-16(17)14-7-5-4-6-8-14/h4-11,16-17H,12H2,1-3H3,(H,22,23)/b21-13+/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -3.98819  SlogP: 3.3477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317302  Sterimol/B1: 2.06615  Sterimol/B2: 3.50924  Sterimol/B3: 4.33714
  Sterimol/B4: 8.46692  Sterimol/L: 20.7822 
 
 Surface and Volume Properties
  Accessible surface: 641.757  Positive charged surface: 425.939  Negative charged surface: 215.818  Volume: 341.125
  Hydrophobic surface: 549.282  Hydrophilic surface: 92.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.