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ASINEX-ZINC01903655

 MMsINC code: MMs00259703
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O)c1cc(ccc1C)C
InChI:   InChI=1/C23H26N2O4/c1-4-28-23(27)20(12-17-13-24-19-8-6-5-7-18(17)19)25-22(26)14-29-21-11-15(2)9-10-16(21)3/h5-11,13,20,24H,4,12,14H2,1-3H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.09687  SlogP: 3.45411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124036  Sterimol/B1: 2.39869  Sterimol/B2: 3.80146  Sterimol/B3: 5.11086
  Sterimol/B4: 10.7446  Sterimol/L: 17.0922 
 
 Surface and Volume Properties
  Accessible surface: 707.2  Positive charged surface: 452.263  Negative charged surface: 252.327  Volume: 392.5
  Hydrophobic surface: 576.799  Hydrophilic surface: 130.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.