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PUBCHEM-ZINC06591056

 MMsINC code: MMs03810139
Type: Neutral
Formula: C22H27N3O5
SMILES:   OC=1N(C2CCCCC2)C(=O)NC(=O)C=1/C(=N/c1ccc(cc1)C(OCC)=O)/CC
InChI:   InChI=1/C22H27N3O5/c1-3-17(23-15-12-10-14(11-13-15)21(28)30-4-2)18-19(26)24-22(29)25(20(18)27)16-8-6-5-7-9-16/h10-13,16,27H,3-9H2,1-2H3,(H,24,26,29)/b23-17-

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Potential Energy
Epot(MMFF94)=47.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.91913  SlogP: 3.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192611  Sterimol/B1: 2.74439  Sterimol/B2: 3.84058  Sterimol/B3: 5.67054
  Sterimol/B4: 10.8202  Sterimol/L: 15.3821 
 
 Surface and Volume Properties
  Accessible surface: 670.786  Positive charged surface: 457.998  Negative charged surface: 212.788  Volume: 388.625
  Hydrophobic surface: 486.778  Hydrophilic surface: 184.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.