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ASINEX-ZINC01748812

MMsINC code: MMs00256221

Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(ccc(OC(=O)CCCCCN3C(=O)c4c(cccc4)C3=O)c2)C(=CC1=O)C
InChI:   InChI=1/C24H21NO6/c1-15-13-22(27)31-20-14-16(10-11-17(15)20)30-21(26)9-3-2-6-12-25-23(28)18-7-4-5-8-19(18)24(25)29/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -6.27898  SlogP: 3.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429051  Sterimol/B1: 2.64538  Sterimol/B2: 4.56124  Sterimol/B3: 5.0291
  Sterimol/B4: 5.60493  Sterimol/L: 22.2356 
 
 Surface and Volume Properties
  Accessible surface: 717.356  Positive charged surface: 418.112  Negative charged surface: 299.245  Volume: 388.5
  Hydrophobic surface: 539.506  Hydrophilic surface: 177.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.