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AURORAFEINCHEMIE-ZINC06049429

 MMsINC code: MMs00476704
Type: Neutral
Formula: C23H28N2O5
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)N(C)C1CCCCC1)=O
InChI:   InChI=1/C23H28N2O5/c1-25(18-11-6-3-7-12-18)21(26)16-30-23(28)19(15-17-9-4-2-5-10-17)24-22(27)20-13-8-14-29-20/h2,4-5,8-10,13-14,18-19H,3,6-7,11-12,15-16H2,1H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.05784  SlogP: 2.95497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352544  Sterimol/B1: 3.11182  Sterimol/B2: 3.64856  Sterimol/B3: 4.09263
  Sterimol/B4: 8.16037  Sterimol/L: 20.5547 
 
 Surface and Volume Properties
  Accessible surface: 711.103  Positive charged surface: 470.258  Negative charged surface: 240.845  Volume: 402.875
  Hydrophobic surface: 610.69  Hydrophilic surface: 100.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.