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ASINEX-ZINC00827199

 MMsINC code: MMs00183583
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OCC)=O)c1cc(ccc1C)C
InChI:   InChI=1/C22H24N2O4/c1-4-28-22(27)16-7-9-18(10-8-16)23-21(26)17-12-20(25)24(13-17)19-11-14(2)5-6-15(19)3/h5-11,17H,4,12-13H2,1-3H3,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.60798  SlogP: 3.47174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392228  Sterimol/B1: 3.30246  Sterimol/B2: 4.6732  Sterimol/B3: 4.90867
  Sterimol/B4: 5.02182  Sterimol/L: 21.8421 
 
 Surface and Volume Properties
  Accessible surface: 690.546  Positive charged surface: 436.206  Negative charged surface: 254.339  Volume: 370.375
  Hydrophobic surface: 557.765  Hydrophilic surface: 132.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.