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AURORAFEINCHEMIE-ZINC04043592

 MMsINC code: MMs00464216
Type: Neutral
Formula: C22H20N2O3
SMILES:   O=C1N(C(=O)C2C1C(N1C2CCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O3/c25-20(14-8-3-1-4-9-14)19-18-17(16-12-7-13-23(16)19)21(26)24(22(18)27)15-10-5-2-6-11-15/h1-6,8-11,16-19H,7,12-13H2/t16-,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.22845  SlogP: 2.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204098  Sterimol/B1: 3.64471  Sterimol/B2: 4.04805  Sterimol/B3: 4.32633
  Sterimol/B4: 7.28919  Sterimol/L: 13.8271 
 
 Surface and Volume Properties
  Accessible surface: 552.726  Positive charged surface: 329.115  Negative charged surface: 223.61  Volume: 335.625
  Hydrophobic surface: 490.016  Hydrophilic surface: 62.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.