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ENAMINE-ZINC02194347

 MMsINC code: MMs01248438
Type: Neutral
Formula: C20H21N3O3
SMILES:   O(CC(=O)N\N=C/1\c2c(N(C(C)C)C\1=O)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C20H21N3O3/c1-13(2)23-17-10-5-4-9-16(17)19(20(23)25)22-21-18(24)12-26-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3,(H,21,24)/b22-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -5.28705  SlogP: 2.64932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017234  Sterimol/B1: 3.62061  Sterimol/B2: 3.62799  Sterimol/B3: 4.98638
  Sterimol/B4: 6.00722  Sterimol/L: 19.524 
 
 Surface and Volume Properties
  Accessible surface: 651.706  Positive charged surface: 388.804  Negative charged surface: 262.902  Volume: 341.125
  Hydrophobic surface: 514.409  Hydrophilic surface: 137.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.