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ASINEX-ZINC03009768

 MMsINC code: MMs00283270
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCC
InChI:   InChI=1/C26H28N2O3/c1-3-5-17-27-26(30)23(28-25(29)19-11-7-6-8-12-19)18-20-15-16-24(31-4-2)22-14-10-9-13-21(20)22/h6-16,18H,3-5,17H2,1-2H3,(H,27,30)(H,28,29)/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -7.34252  SlogP: 4.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384242  Sterimol/B1: 3.38473  Sterimol/B2: 3.7741  Sterimol/B3: 6.90858
  Sterimol/B4: 7.51127  Sterimol/L: 19.6101 
 
 Surface and Volume Properties
  Accessible surface: 745.492  Positive charged surface: 464.882  Negative charged surface: 270.047  Volume: 419.625
  Hydrophobic surface: 635.765  Hydrophilic surface: 109.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.