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PUBCHEM-ZINC05986365

 MMsINC code: MMs03478598
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1c(cccc1OC)C(N1CCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C20H24N2O4/c1-25-18-10-5-8-15(19(18)26-2)17(13-14-7-3-4-11-21-14)22-12-6-9-16(22)20(23)24/h3-5,7-8,10-11,16-17H,6,9,12-13H2,1-2H3,(H,23,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=314.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -2.62946  SlogP: 3.02707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115963  Sterimol/B1: 3.25266  Sterimol/B2: 4.16132  Sterimol/B3: 4.28813
  Sterimol/B4: 6.59013  Sterimol/L: 14.2657 
 
 Surface and Volume Properties
  Accessible surface: 547.165  Positive charged surface: 415.109  Negative charged surface: 132.056  Volume: 335.875
  Hydrophobic surface: 492.946  Hydrophilic surface: 54.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.