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ASINEX-ZINC04535661

 MMsINC code: MMs00349367
Type: Tautomer
Formula: C20H28N2O4
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCNCCO)C1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H28N2O4/c1-13(24)16-17(14-5-7-15(8-6-14)20(2,3)4)22(19(26)18(16)25)11-9-21-10-12-23/h5-8,17,21,23-24H,9-12H2,1-4H3/b16-13-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -3.68604  SlogP: 1.9459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127317  Sterimol/B1: 2.30588  Sterimol/B2: 3.45127  Sterimol/B3: 6.11239
  Sterimol/B4: 8.71284  Sterimol/L: 16.0246 
 
 Surface and Volume Properties
  Accessible surface: 645.408  Positive charged surface: 441.039  Negative charged surface: 204.369  Volume: 361.5
  Hydrophobic surface: 407.062  Hydrophilic surface: 238.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00349363
ASINEX-ZINC04535661