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AURORAFEINCHEMIE-ZINC04834627

 MMsINC code: MMs00471365
Type: Neutral
Formula: C22H21NO3
SMILES:   O(C(=O)C1CC(N2C1C=Cc1c2cccc1)C(=O)c1ccccc1)CC
InChI:   InChI=1/C22H21NO3/c1-2-26-22(25)17-14-20(21(24)16-9-4-3-5-10-16)23-18-11-7-6-8-15(18)12-13-19(17)23/h3-13,17,19-20H,2,14H2,1H3/t17-,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -4.88223  SlogP: 3.7229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133709  Sterimol/B1: 3.34964  Sterimol/B2: 3.56556  Sterimol/B3: 4.36154
  Sterimol/B4: 9.40308  Sterimol/L: 15.3397 
 
 Surface and Volume Properties
  Accessible surface: 606.281  Positive charged surface: 370.496  Negative charged surface: 235.785  Volume: 340.75
  Hydrophobic surface: 529.597  Hydrophilic surface: 76.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.