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ASINEX-ZINC04703040

 MMsINC code: MMs00361943
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1)CC
InChI:   InChI=1/C22H24N2O4/c1-3-15-5-11-19(12-6-15)24-14-17(13-20(24)25)21(26)23-18-9-7-16(8-10-18)22(27)28-4-2/h5-12,17H,3-4,13-14H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.96273  SlogP: 3.41727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430635  Sterimol/B1: 2.30645  Sterimol/B2: 3.54529  Sterimol/B3: 4.22294
  Sterimol/B4: 9.77683  Sterimol/L: 18.2539 
 
 Surface and Volume Properties
  Accessible surface: 692.838  Positive charged surface: 443.468  Negative charged surface: 249.37  Volume: 370.875
  Hydrophobic surface: 539.73  Hydrophilic surface: 153.108
 
 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.