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ASINEX-ZINC04818906

 MMsINC code: MMs00374311
Type: Neutral
Formula: C22H28N2O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)C1CC(C)=C(CC1C(O)=O)C
InChI:   InChI=1/C22H28N2O5/c1-14-9-17(18(22(26)27)10-15(14)2)21(25)24-7-5-23(6-8-24)12-16-3-4-19-20(11-16)29-13-28-19/h3-4,11,17-18H,5-10,12-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -2.01495  SlogP: 2.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087574  Sterimol/B1: 2.07103  Sterimol/B2: 3.20471  Sterimol/B3: 5.43274
  Sterimol/B4: 8.25309  Sterimol/L: 19.0409 
 
 Surface and Volume Properties
  Accessible surface: 654.253  Positive charged surface: 489.697  Negative charged surface: 164.556  Volume: 378.875
  Hydrophobic surface: 501.889  Hydrophilic surface: 152.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.