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IFLAB-ZINC04032811

 MMsINC code: MMs02007950
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(C)c1c2C=C(CCNC(=O)c3ccc(cc3)C(C)(C)C)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C24H28N2O4/c1-24(2,3)17-8-6-15(7-9-17)22(27)25-13-12-16-14-18-19(29-4)10-11-20(30-5)21(18)26-23(16)28/h6-11,14H,12-13H2,1-5H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -6.16751  SlogP: 4.1569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314077  Sterimol/B1: 3.77202  Sterimol/B2: 3.93675  Sterimol/B3: 3.9534
  Sterimol/B4: 7.47941  Sterimol/L: 21.538 
 
 Surface and Volume Properties
  Accessible surface: 721.397  Positive charged surface: 508.018  Negative charged surface: 213.379  Volume: 405.375
  Hydrophobic surface: 557.617  Hydrophilic surface: 163.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.