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AURORAFEINCHEMIE-ZINC02273532

 MMsINC code: MMs00452289
Type: Tautomer
Formula: C22H28N2O2
SMILES:   O=C(NC(C)c1ccccc1)/C(=C(/O)\NC(C)c1ccccc1)/CCC
InChI:   InChI=1/C22H28N2O2/c1-4-11-20(21(25)23-16(2)18-12-7-5-8-13-18)22(26)24-17(3)19-14-9-6-10-15-19/h5-10,12-17,23,25H,4,11H2,1-3H3,(H,24,26)/b21-20-/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.00352  SlogP: 4.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672596  Sterimol/B1: 2.0694  Sterimol/B2: 3.59353  Sterimol/B3: 4.47424
  Sterimol/B4: 7.52402  Sterimol/L: 18.3742 
 
 Surface and Volume Properties
  Accessible surface: 660.313  Positive charged surface: 395.62  Negative charged surface: 264.692  Volume: 370
  Hydrophobic surface: 546.823  Hydrophilic surface: 113.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00452287
AURORAFEINCHEMIE-ZINC02273532