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ASINEX-ZINC04731626

 MMsINC code: MMs00366999
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(CC)C(=O)NCCc1c2cc(OC)ccc2[nH]c1)c1ccccc1
InChI:   InChI=1/C21H24N2O3/c1-3-20(26-16-7-5-4-6-8-16)21(24)22-12-11-15-14-23-19-10-9-17(25-2)13-18(15)19/h4-10,13-14,20,23H,3,11-12H2,1-2H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.30646  SlogP: 3.69277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513485  Sterimol/B1: 2.15042  Sterimol/B2: 3.47448  Sterimol/B3: 5.88706
  Sterimol/B4: 7.32136  Sterimol/L: 19.4415 
 
 Surface and Volume Properties
  Accessible surface: 655.257  Positive charged surface: 432.181  Negative charged surface: 218.707  Volume: 352.75
  Hydrophobic surface: 531.884  Hydrophilic surface: 123.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.