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PUBCHEM-ZINC06018794

 MMsINC code: MMs03494368
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1C2CC(=O)N3C4C5(CCN6CC(C(CC56O)C24)=CC1)c1cc(OC)ccc13
InChI:   InChI=1/C22H24N2O4/c1-27-13-2-3-16-15(8-13)21-5-6-23-11-12-4-7-28-17-9-18(25)24(16)20(21)19(17)14(12)10-22(21,23)26/h2-4,8,14,17,19-20,26H,5-7,9-11H2,1H3/t14-,17-,19-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -2.73618  SlogP: 1.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139118  Sterimol/B1: 3.44985  Sterimol/B2: 4.51337  Sterimol/B3: 5.08963
  Sterimol/B4: 5.74753  Sterimol/L: 15.5352 
 
 Surface and Volume Properties
  Accessible surface: 544.954  Positive charged surface: 423.935  Negative charged surface: 121.018  Volume: 342.25
  Hydrophobic surface: 428.56  Hydrophilic surface: 116.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.