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ASINEX-ZINC04726008

 MMsINC code: MMs00366617
Type: Tautomer
Formula: C22H29NO4
SMILES:   O=C1/C(=C(\O)/CCC)/C(=N/CCc2ccccc2)/CC(C)(C)C1C(OC)=O
InChI:   InChI=1/C22H29NO4/c1-5-9-17(24)18-16(23-13-12-15-10-7-6-8-11-15)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,24H,5,9,12-14H2,1-4H3/b18-17+,23-16+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.51884  SlogP: 4.07047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146984  Sterimol/B1: 2.20689  Sterimol/B2: 4.58968  Sterimol/B3: 4.93749
  Sterimol/B4: 8.8736  Sterimol/L: 16.9798 
 
 Surface and Volume Properties
  Accessible surface: 660.7  Positive charged surface: 440.484  Negative charged surface: 220.216  Volume: 375.25
  Hydrophobic surface: 537.622  Hydrophilic surface: 123.078
 
 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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Parent related molecule:


MMs00366613
ASINEX-ZINC04726008