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PUBCHEM-ZINC05821897

 MMsINC code: MMs03400913
Type: Neutral
Formula: C22H26N2O2
SMILES:   o1nc(c2c1cccc2)C(CCCC)C(=O)NC(C)(C)c1ccccc1
InChI:   InChI=1/C22H26N2O2/c1-4-5-13-18(20-17-14-9-10-15-19(17)26-24-20)21(25)23-22(2,3)16-11-7-6-8-12-16/h6-12,14-15,18H,4-5,13H2,1-3H3,(H,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -6.40818  SlogP: 5.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120943  Sterimol/B1: 2.49945  Sterimol/B2: 3.73314  Sterimol/B3: 4.62866
  Sterimol/B4: 9.06316  Sterimol/L: 16.669 
 
 Surface and Volume Properties
  Accessible surface: 648.981  Positive charged surface: 387.14  Negative charged surface: 258.292  Volume: 363
  Hydrophobic surface: 564.468  Hydrophilic surface: 84.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.