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IFLAB-ZINC04032803

 MMsINC code: MMs02007944
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(C)c1c2C=C(CCNC(=O)C(CC)c3ccccc3)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C23H26N2O4/c1-4-17(15-8-6-5-7-9-15)23(27)24-13-12-16-14-18-19(28-2)10-11-20(29-3)21(18)25-22(16)26/h5-11,14,17H,4,12-13H2,1-3H3,(H,24,27)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.92639  SlogP: 3.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766606  Sterimol/B1: 2.13468  Sterimol/B2: 4.45106  Sterimol/B3: 6.95686
  Sterimol/B4: 7.1436  Sterimol/L: 18.8949 
 
 Surface and Volume Properties
  Accessible surface: 704.708  Positive charged surface: 503.183  Negative charged surface: 201.525  Volume: 388.75
  Hydrophobic surface: 578.841  Hydrophilic surface: 125.867
 
 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.