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AURORAFEINCHEMIE-ZINC05645456

 MMsINC code: MMs00476360
Type: Tautomer
Formula: C22H29NO4
SMILES:   O=C1C(C(OC)=O)C(CC(=O)C1/C(=N\CCc1ccccc1)/CCC)(C)C
InChI:   InChI=1/C22H29NO4/c1-5-9-16(23-13-12-15-10-7-6-8-11-15)18-17(24)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,18-19H,5,9,12-14H2,1-4H3/b23-16-/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.41718  SlogP: 3.44367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193235  Sterimol/B1: 2.28263  Sterimol/B2: 3.17578  Sterimol/B3: 6.90254
  Sterimol/B4: 10.1134  Sterimol/L: 15.5655 
 
 Surface and Volume Properties
  Accessible surface: 647.157  Positive charged surface: 426.4  Negative charged surface: 220.757  Volume: 372.875
  Hydrophobic surface: 517.332  Hydrophilic surface: 129.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00476357
AURORAFEINCHEMIE-ZINC05645456