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PUBCHEM-ZINC06049934

 MMsINC code: MMs03514573
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1ccc(OC)cc1\C=N\NC(=O)C(C(C)C)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O5/c1-14(2)20(21(26)24-16-6-8-17(28-3)9-7-16)22(27)25-23-13-15-12-18(29-4)10-11-19(15)30-5/h6-14,20H,1-5H3,(H,24,26)(H,25,27)/b23-13+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -5.03195  SlogP: 3.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325289  Sterimol/B1: 2.11552  Sterimol/B2: 3.85973  Sterimol/B3: 4.31096
  Sterimol/B4: 8.65789  Sterimol/L: 22.5214 
 
 Surface and Volume Properties
  Accessible surface: 729.541  Positive charged surface: 536.175  Negative charged surface: 193.366  Volume: 400.25
  Hydrophobic surface: 589.539  Hydrophilic surface: 140.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.