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CHEMBRIDGE-ZINC04949256

 MMsINC code: MMs00813088
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.002 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: 0.0317566  Sterimol/B1: 1.969  Sterimol/B2: 3.51147  Sterimol/B3: 4.33595
  Sterimol/B4: 8.46748  Sterimol/L: 20.7819 
 
 Surface and Volume Properties
  Accessible surface: 643.477  Positive charged surface: 424.778  Negative charged surface: 218.699  Volume: 341.125
  Hydrophobic surface: 550.717  Hydrophilic surface: 92.76
 
 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.