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CHEMBRIDGE-ZINC00449435

MMsINC code: MMs00618222

Type: Neutral
Formula: C20H24N2O3
SMILES:   O(CC(=O)Nc1cc(ccc1)C(=O)NCC(C)C)c1cc(ccc1)C
InChI:   InChI=1/C20H24N2O3/c1-14(2)12-21-20(24)16-7-5-8-17(11-16)22-19(23)13-25-18-9-4-6-15(3)10-18/h4-11,14H,12-13H2,1-3H3,(H,21,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.78249  SlogP: 3.39832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187369  Sterimol/B1: 2.29235  Sterimol/B2: 2.67359  Sterimol/B3: 3.82568
  Sterimol/B4: 8.78629  Sterimol/L: 20.5136 
 
 Surface and Volume Properties
  Accessible surface: 663.553  Positive charged surface: 418.956  Negative charged surface: 244.597  Volume: 344.625
  Hydrophobic surface: 526.617  Hydrophilic surface: 136.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.