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IFLAB-ZINC02885640

 MMsINC code: MMs02003498
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/C=C/c1ccccc1)C
InChI:   InChI=1/C22H24N2O3/c1-17-11-13-19(14-12-17)21(25)24-20(22(26)23-15-16-27-2)10-6-9-18-7-4-3-5-8-18/h3-14H,15-16H2,1-2H3,(H,23,26)(H,24,25)/b9-6+,20-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.47868  SlogP: 3.08472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396682  Sterimol/B1: 3.49265  Sterimol/B2: 4.31173  Sterimol/B3: 4.63326
  Sterimol/B4: 7.89256  Sterimol/L: 19.7562 
 
 Surface and Volume Properties
  Accessible surface: 700.29  Positive charged surface: 442.151  Negative charged surface: 258.139  Volume: 371
  Hydrophobic surface: 635.813  Hydrophilic surface: 64.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.