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AURORAFEINCHEMIE-ZINC03614865

 MMsINC code: MMs00456493
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C
InChI:   InChI=1/C22H28N2O4/c1-5-28-18-12-10-16(11-13-18)21(25)24-20(15(2)3)22(26)23-14-17-8-6-7-9-19(17)27-4/h6-13,15,20H,5,14H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.6302  SlogP: 3.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058327  Sterimol/B1: 2.65924  Sterimol/B2: 3.62494  Sterimol/B3: 5.20466
  Sterimol/B4: 6.78334  Sterimol/L: 21.0196 
 
 Surface and Volume Properties
  Accessible surface: 696.33  Positive charged surface: 470.486  Negative charged surface: 225.844  Volume: 387.75
  Hydrophobic surface: 564.88  Hydrophilic surface: 131.45
 
 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.