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ASINEX-ZINC01366589

 MMsINC code: MMs00249102
Type: Neutral
Formula: C28H28N2O2
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CN(C(=O)c1cc(ccc1)C)CCc1ccccc1)C
InChI:   InChI=1/C28H28N2O2/c1-19-8-7-11-23(14-19)28(32)30(13-12-22-9-5-4-6-10-22)18-25-17-24-15-20(2)21(3)16-26(24)29-27(25)31/h4-11,14-17H,12-13,18H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.31039  SlogP: 5.33243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124405  Sterimol/B1: 2.20586  Sterimol/B2: 2.33557  Sterimol/B3: 6.36813
  Sterimol/B4: 12.1098  Sterimol/L: 16.1258 
 
 Surface and Volume Properties
  Accessible surface: 711.649  Positive charged surface: 418.3  Negative charged surface: 293.35  Volume: 432
  Hydrophobic surface: 629.796  Hydrophilic surface: 81.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.