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ASINEX-ZINC03009860

 MMsINC code: MMs00283276
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C(N\C(=C\c1c2c(cc3c1cccc3)cccc2)\C(=O)NCCCC)c1ccccc1
InChI:   InChI=1/C28H26N2O2/c1-2-3-17-29-28(32)26(30-27(31)20-11-5-4-6-12-20)19-25-23-15-9-7-13-21(23)18-22-14-8-10-16-24(22)25/h4-16,18-19H,2-3,17H2,1H3,(H,29,32)(H,30,31)/b26-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -8.84281  SlogP: 5.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161099  Sterimol/B1: 4.93978  Sterimol/B2: 4.94157  Sterimol/B3: 7.08923
  Sterimol/B4: 7.60942  Sterimol/L: 17.0951 
 
 Surface and Volume Properties
  Accessible surface: 726.698  Positive charged surface: 431.231  Negative charged surface: 282.216  Volume: 428.75
  Hydrophobic surface: 648.951  Hydrophilic surface: 77.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.