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OTAVA-ZINC04187224

 MMsINC code: MMs02583136
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(CCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc(cc1)C)C
InChI:   InChI=1/C22H26N2O3/c1-16-5-9-18(10-6-16)15-20(22(26)23-13-4-14-27-3)24-21(25)19-11-7-17(2)8-12-19/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,25)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.3351  SlogP: 3.22704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028765  Sterimol/B1: 2.50463  Sterimol/B2: 2.88942  Sterimol/B3: 3.69417
  Sterimol/B4: 11.1377  Sterimol/L: 19.7297 
 
 Surface and Volume Properties
  Accessible surface: 694.696  Positive charged surface: 460.728  Negative charged surface: 233.968  Volume: 375.5
  Hydrophobic surface: 621.353  Hydrophilic surface: 73.343
 
 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.