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PUBCHEM-ZINC06856373

 MMsINC code: MMs03876478
Type: Neutral
Formula: C22H26N2O3
SMILES:   Oc1cc(ccc1)C1C2C(=NC(C)=C1C(=O)N1CCCCC1)CCCC2=O
InChI:   InChI=1/C22H26N2O3/c1-14-19(22(27)24-11-3-2-4-12-24)20(15-7-5-8-16(25)13-15)21-17(23-14)9-6-10-18(21)26/h5,7-8,13,20-21,25H,2-4,6,9-12H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.11881  SlogP: 3.5861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228903  Sterimol/B1: 2.18402  Sterimol/B2: 4.34879  Sterimol/B3: 5.77082
  Sterimol/B4: 7.67886  Sterimol/L: 13.1673 
 
 Surface and Volume Properties
  Accessible surface: 583.28  Positive charged surface: 400.366  Negative charged surface: 182.914  Volume: 353.75
  Hydrophobic surface: 467.404  Hydrophilic surface: 115.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.