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AURORAFEINCHEMIE-ZINC06732014

 MMsINC code: MMs00480026
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C1NC(C)=C(C(OCC)=O)C(N1C(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c1-3-29-20(26)18-15(2)24-22(28)25(19(18)17-12-8-5-9-13-17)21(27)23-14-16-10-6-4-7-11-16/h4-13,19H,3,14H2,1-2H3,(H,23,27)(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.73521  SlogP: 3.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221554  Sterimol/B1: 2.51126  Sterimol/B2: 3.48006  Sterimol/B3: 6.48588
  Sterimol/B4: 10.2689  Sterimol/L: 14.6374 
 
 Surface and Volume Properties
  Accessible surface: 617.725  Positive charged surface: 393.999  Negative charged surface: 223.726  Volume: 374.625
  Hydrophobic surface: 480.997  Hydrophilic surface: 136.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.