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ASINEX-ZINC04102859

 MMsINC code: MMs00303559
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)CC)CCc1ccccc1C
InChI:   InChI=1/C23H24N2O4/c1-3-22(26)25(9-8-16-7-5-4-6-15(16)2)13-18-10-17-11-20-21(29-14-28-20)12-19(17)24-23(18)27/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.75888  SlogP: 3.54049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125387  Sterimol/B1: 2.10448  Sterimol/B2: 3.5317  Sterimol/B3: 5.22835
  Sterimol/B4: 10.327  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 636.487  Positive charged surface: 415.205  Negative charged surface: 221.282  Volume: 375.625
  Hydrophobic surface: 487.309  Hydrophilic surface: 149.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.