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PUBCHEM-ZINC00202074

 MMsINC code: MMs02638929
Type: Neutral
Formula: C20H24N2O3
SMILES:   o1nc2CC(C\C(=N/OC(=O)CCC)\c2c1Cc1ccccc1)(C)C
InChI:   InChI=1/C20H24N2O3/c1-4-8-18(23)25-22-16-13-20(2,3)12-15-19(16)17(24-21-15)11-14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3/b22-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.99059  SlogP: 4.28514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148537  Sterimol/B1: 4.02881  Sterimol/B2: 4.04227  Sterimol/B3: 4.9993
  Sterimol/B4: 8.36932  Sterimol/L: 14.7416 
 
 Surface and Volume Properties
  Accessible surface: 600.904  Positive charged surface: 394.684  Negative charged surface: 206.22  Volume: 339
  Hydrophobic surface: 489.097  Hydrophilic surface: 111.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.