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AURORAFEINCHEMIE-ZINC04088952

 MMsINC code: MMs00468342
Type: Neutral
Formula: C20H27N3O6
SMILES:   O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NC(C(C)C)C(O)=O)C)cc1
InChI:   InChI=1/C20H27N3O6/c1-11(2)17(20(27)28)22-18(25)12(3)21-19(26)13-9-16(24)23(10-13)14-5-7-15(29-4)8-6-14/h5-8,11-13,17H,9-10H2,1-4H3,(H,21,26)(H,22,25)(H,27,28)/t12-,13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -2.71754  SlogP: 0.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358306  Sterimol/B1: 2.97507  Sterimol/B2: 3.47892  Sterimol/B3: 4.43569
  Sterimol/B4: 5.97488  Sterimol/L: 22.757 
 
 Surface and Volume Properties
  Accessible surface: 684.767  Positive charged surface: 466.527  Negative charged surface: 218.24  Volume: 379.5
  Hydrophobic surface: 447.493  Hydrophilic surface: 237.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00468343
AURORAFEINCHEMIE-ZINC04088952