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ENAMINE-ZINC03404258

 MMsINC code: MMs01421677
Type: Neutral
Formula: C20H23N3O4
SMILES:   Oc1cc2c(cc1C(=O)NNC1CC(=O)N(CCC(C)C)C1=O)cccc2
InChI:   InChI=1/C20H23N3O4/c1-12(2)7-8-23-18(25)11-16(20(23)27)21-22-19(26)15-9-13-5-3-4-6-14(13)10-17(15)24/h3-6,9-10,12,16,21,24H,7-8,11H2,1-2H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -4.7883  SlogP: 1.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921601  Sterimol/B1: 3.72108  Sterimol/B2: 4.21862  Sterimol/B3: 5.65995
  Sterimol/B4: 5.9896  Sterimol/L: 19.302 
 
 Surface and Volume Properties
  Accessible surface: 650.287  Positive charged surface: 390.715  Negative charged surface: 249.777  Volume: 350.875
  Hydrophobic surface: 440.11  Hydrophilic surface: 210.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.