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ENAMINE-ZINC03591104

MMsINC code: MMs01518933

Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C20H24N2O3/c1-13-8-14(2)11-22(10-13)19(23)12-25-20(24)17-9-15(3)21-18-7-5-4-6-16(17)18/h4-7,9,13-14H,8,10-12H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.89281  SlogP: 3.20452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326716  Sterimol/B1: 1.9704  Sterimol/B2: 3.58223  Sterimol/B3: 3.58284
  Sterimol/B4: 8.93635  Sterimol/L: 17.0087 
 
 Surface and Volume Properties
  Accessible surface: 616.017  Positive charged surface: 410.47  Negative charged surface: 200.504  Volume: 337.25
  Hydrophobic surface: 501.832  Hydrophilic surface: 114.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.