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AURORAFEINCHEMIE-ZINC02114879

 MMsINC code: MMs00450547
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C23H27N3O5/c1-29-20-9-8-15(12-21(20)30-2)10-11-24-23(28)26-19(22(27)31-3)13-16-14-25-18-7-5-4-6-17(16)18/h4-9,12,14,19,25H,10-11,13H2,1-3H3,(H2,24,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.0619  SlogP: 2.81104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0706314  Sterimol/B1: 3.67869  Sterimol/B2: 4.74979  Sterimol/B3: 5.40323
  Sterimol/B4: 8.23231  Sterimol/L: 17.9134 
 
 Surface and Volume Properties
  Accessible surface: 750.593  Positive charged surface: 549.807  Negative charged surface: 197.616  Volume: 410.75
  Hydrophobic surface: 614.279  Hydrophilic surface: 136.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.