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ASINEX-ZINC01346858

 MMsINC code: MMs00242070
Type: Neutral
Formula: C28H28N2O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)CCc1cc(ccc1)C)cccc2C
InChI:   InChI=1/C28H28N2O2/c1-19-7-4-10-22(15-19)13-14-30(28(32)24-12-5-8-20(2)16-24)18-25-17-23-11-6-9-21(3)26(23)29-27(25)31/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.99694  SlogP: 5.33243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101497  Sterimol/B1: 3.42311  Sterimol/B2: 5.10736  Sterimol/B3: 5.39241
  Sterimol/B4: 9.04891  Sterimol/L: 17.6455 
 
 Surface and Volume Properties
  Accessible surface: 707.762  Positive charged surface: 412.266  Negative charged surface: 295.496  Volume: 432.25
  Hydrophobic surface: 637.011  Hydrophilic surface: 70.751
 
 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.