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ASINEX-ZINC03056051

 MMsINC code: MMs00284274
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H26N2O2/c1-21-15-17-24(18-16-21)26(30)29-25(14-8-13-22-9-4-2-5-10-22)27(31)28-20-19-23-11-6-3-7-12-23/h2-18H,19-20H2,1H3,(H,28,31)(H,29,30)/b13-8+,25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.16541  SlogP: 4.68099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187143  Sterimol/B1: 3.08309  Sterimol/B2: 3.66089  Sterimol/B3: 6.73722
  Sterimol/B4: 9.38134  Sterimol/L: 19.4533 
 
 Surface and Volume Properties
  Accessible surface: 767.209  Positive charged surface: 424.306  Negative charged surface: 342.903  Volume: 422.875
  Hydrophobic surface: 701.871  Hydrophilic surface: 65.338
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.