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ANALYTICONDISCOVERY-ZINC03840219

 MMsINC code: MMs00027086
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)c1cc2c(cc1)ccnc2
InChI:   InChI=1/C22H27N3O5/c1-12(2)7-17(21(23)28)25-22(29)14-9-18(26)20(27)19(10-14)30-16-4-3-13-5-6-24-11-15(13)8-16/h3-6,8,10-12,17-20,26-27H,7,9H2,1-2H3,(H2,23,28)(H,25,29)/t17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.20664  SlogP: 1.0503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115754  Sterimol/B1: 2.5366  Sterimol/B2: 3.04681  Sterimol/B3: 6.83606
  Sterimol/B4: 7.86115  Sterimol/L: 18.6038 
 
 Surface and Volume Properties
  Accessible surface: 700.549  Positive charged surface: 465.414  Negative charged surface: 223.365  Volume: 392.375
  Hydrophobic surface: 425.409  Hydrophilic surface: 275.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.