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ASINEX-ZINC01338016

 MMsINC code: MMs00239058
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)Cn1c2c(n(cc2)C)cc1C(OCC)=O
InChI:   InChI=1/C22H27N3O5/c1-5-30-22(27)18-13-17-16(9-11-24(17)2)25(18)14-21(26)23-10-8-15-6-7-19(28-3)20(12-15)29-4/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -2.83938  SlogP: 3.15817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638065  Sterimol/B1: 2.5152  Sterimol/B2: 3.27815  Sterimol/B3: 4.53558
  Sterimol/B4: 10.1132  Sterimol/L: 19.6479 
 
 Surface and Volume Properties
  Accessible surface: 735.197  Positive charged surface: 542.448  Negative charged surface: 192.749  Volume: 404.75
  Hydrophobic surface: 602.193  Hydrophilic surface: 133.004
 
 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.