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AURORAFEINCHEMIE-ZINC03422886

 MMsINC code: MMs00456254
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H26N2O4/c1-14(2)19(21(25)22-13-15-8-6-5-7-9-15)23-20(24)16-10-17(26-3)12-18(11-16)27-4/h5-12,14,19H,13H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.30299  SlogP: 3.041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753494  Sterimol/B1: 2.36031  Sterimol/B2: 4.00092  Sterimol/B3: 4.77958
  Sterimol/B4: 7.95031  Sterimol/L: 20.1359 
 
 Surface and Volume Properties
  Accessible surface: 671.545  Positive charged surface: 456.774  Negative charged surface: 214.771  Volume: 372.875
  Hydrophobic surface: 550.11  Hydrophilic surface: 121.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.