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AURORAFEINCHEMIE-ZINC05343254

 MMsINC code: MMs00473917
Type: Neutral
Formula: C22H29N3O5
SMILES:   O=C1N(C(CC(C)C)C(=O)NCC2CCC(CC2)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H29N3O5/c1-13(2)11-18(19(26)23-12-14-7-9-15(10-8-14)21(28)29)25-20(27)16-5-3-4-6-17(16)24-22(25)30/h3-6,13-15,18H,7-12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/t14-,15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -4.34847  SlogP: 3.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861579  Sterimol/B1: 2.26583  Sterimol/B2: 2.68569  Sterimol/B3: 5.69415
  Sterimol/B4: 8.08234  Sterimol/L: 19.8776 
 
 Surface and Volume Properties
  Accessible surface: 688.848  Positive charged surface: 452.545  Negative charged surface: 236.303  Volume: 393
  Hydrophobic surface: 465.646  Hydrophilic surface: 223.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00473918
AURORAFEINCHEMIE-ZINC05343254