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CHEMDIV-ZINC02465877

 MMsINC code: MMs00878233
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C20H26N2O4/c1-20(2,3)12-6-9-16-14(10-12)18(22-26-16)19(23)21-15-8-7-13(24-4)11-17(15)25-5/h7-8,11-12H,6,9-10H2,1-5H3,(H,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=130.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -5.40459  SlogP: 4.09504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404544  Sterimol/B1: 2.90875  Sterimol/B2: 3.82236  Sterimol/B3: 4.07413
  Sterimol/B4: 6.6298  Sterimol/L: 16.8275 
 
 Surface and Volume Properties
  Accessible surface: 622.065  Positive charged surface: 451.395  Negative charged surface: 170.67  Volume: 350.5
  Hydrophobic surface: 488.954  Hydrophilic surface: 133.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.