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ASINEX-ZINC04231066

 MMsINC code: MMs00320573
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1ccccc1C)CCCO
InChI:   InChI=1/C22H24N2O4/c1-15-6-3-4-7-19(15)22(27)24(10-5-11-25)14-17-12-16-8-9-18(28-2)13-20(16)23-21(17)26/h3-4,6-9,12-13,25H,5,10-11,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.58279  SlogP: 2.86392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124244  Sterimol/B1: 2.55348  Sterimol/B2: 3.19788  Sterimol/B3: 6.40799
  Sterimol/B4: 7.89197  Sterimol/L: 17.7452 
 
 Surface and Volume Properties
  Accessible surface: 641.907  Positive charged surface: 442.172  Negative charged surface: 199.736  Volume: 368.625
  Hydrophobic surface: 507.054  Hydrophilic surface: 134.853
 
 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.