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ENAMINE-ZINC05342646

 MMsINC code: MMs01608197
Type: Neutral
Formula: C18H23N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)NC(CC)CC)C2=O)c2c1cccc2
InChI:   InChI=1/C18H23N3O4/c1-3-12(4-2)19-15(22)11-21-16(23)18(20-17(21)24)9-10-25-14-8-6-5-7-13(14)18/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,22)(H,20,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.43391  SlogP: 1.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885851  Sterimol/B1: 2.27014  Sterimol/B2: 3.41838  Sterimol/B3: 4.88353
  Sterimol/B4: 6.71052  Sterimol/L: 16.2305 
 
 Surface and Volume Properties
  Accessible surface: 582.493  Positive charged surface: 390.065  Negative charged surface: 192.428  Volume: 327.25
  Hydrophobic surface: 429.535  Hydrophilic surface: 152.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.