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ASINEX-ZINC04133385

 MMsINC code: MMs00309058
Type: Neutral
Formula: C24H31N3O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)NC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C24H31N3O4/c28-23-17(11-16-12-21-22(31-15-30-21)13-20(16)26-23)14-27(19-9-5-2-6-10-19)24(29)25-18-7-3-1-4-8-18/h11-13,18-19H,1-10,14-15H2,(H,25,29)(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.02996  SlogP: 4.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109703  Sterimol/B1: 3.03729  Sterimol/B2: 5.86047  Sterimol/B3: 5.89562
  Sterimol/B4: 6.48366  Sterimol/L: 17.1065 
 
 Surface and Volume Properties
  Accessible surface: 673.183  Positive charged surface: 500.416  Negative charged surface: 172.767  Volume: 413
  Hydrophobic surface: 544.355  Hydrophilic surface: 128.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.