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ASINEX-ZINC03009796

 MMsINC code: MMs00283271
Type: Neutral
Formula: C24H24N2O4
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCO
InChI:   InChI=1/C24H24N2O4/c1-2-30-22-13-12-18(19-10-6-7-11-20(19)22)16-21(24(29)25-14-15-27)26-23(28)17-8-4-3-5-9-17/h3-13,16,27H,2,14-15H2,1H3,(H,25,29)(H,26,28)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -6.09578  SlogP: 3.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500092  Sterimol/B1: 2.38937  Sterimol/B2: 4.42966  Sterimol/B3: 5.91253
  Sterimol/B4: 9.50103  Sterimol/L: 17.3694 
 
 Surface and Volume Properties
  Accessible surface: 701.78  Positive charged surface: 431.052  Negative charged surface: 260.276  Volume: 393
  Hydrophobic surface: 558.534  Hydrophilic surface: 143.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.