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ENAMINE-ZINC03377050

 MMsINC code: MMs01404658
Type: Neutral
Formula: C20H28N2O3
SMILES:   O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)N(C(C)C)C(C)C
InChI:   InChI=1/C20H28N2O3/c1-14(2)22(15(3)4)19(23)13-25-20(24)11-7-8-16-12-21-18-10-6-5-9-17(16)18/h5-6,9-10,12,14-15,21H,7-8,11,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.57709  SlogP: 3.67917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564294  Sterimol/B1: 2.97114  Sterimol/B2: 3.02298  Sterimol/B3: 5.39848
  Sterimol/B4: 6.16638  Sterimol/L: 19.459 
 
 Surface and Volume Properties
  Accessible surface: 650.108  Positive charged surface: 413.207  Negative charged surface: 232.262  Volume: 353.75
  Hydrophobic surface: 461.765  Hydrophilic surface: 188.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.