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ENAMINE-ZINC03340569

 MMsINC code: MMs01382887
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)N(C)C3CCCCC3)C2=O)c2c1cccc2
InChI:   InChI=1/C20H25N3O4/c1-22(14-7-3-2-4-8-14)17(24)13-23-18(25)20(21-19(23)26)11-12-27-16-10-6-5-9-15(16)20/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,21,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.7411  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629126  Sterimol/B1: 2.45123  Sterimol/B2: 4.04277  Sterimol/B3: 4.49006
  Sterimol/B4: 7.46352  Sterimol/L: 17.9726 
 
 Surface and Volume Properties
  Accessible surface: 616.854  Positive charged surface: 424.748  Negative charged surface: 192.106  Volume: 349.25
  Hydrophobic surface: 501.65  Hydrophilic surface: 115.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.