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ASINEX-ZINC00671619

 MMsINC code: MMs00147630
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)c1cc(ccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C22H26N2O2/c1-15-7-5-9-17(13-15)21(25)23-19-11-3-4-12-20(19)24-22(26)18-10-6-8-16(2)14-18/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.37524  SlogP: 3.77444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10021  Sterimol/B1: 2.43488  Sterimol/B2: 3.41261  Sterimol/B3: 4.89536
  Sterimol/B4: 9.96319  Sterimol/L: 16.5122 
 
 Surface and Volume Properties
  Accessible surface: 652.614  Positive charged surface: 402.177  Negative charged surface: 250.437  Volume: 359
  Hydrophobic surface: 594.475  Hydrophilic surface: 58.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.