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IFLAB-ZINC03911826

 MMsINC code: MMs02006869
Type: Neutral
Formula: C22H24N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)c1cc(C)c(cc1)C)c(ccc2C)C
InChI:   InChI=1/C22H24N2O2/c1-13-7-8-17(11-16(13)4)21(25)23-10-9-18-12-19-14(2)5-6-15(3)20(19)24-22(18)26/h5-8,11-12H,9-10H2,1-4H3,(H,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=88.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.48046  SlogP: 4.14655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447129  Sterimol/B1: 3.00631  Sterimol/B2: 4.54219  Sterimol/B3: 4.68996
  Sterimol/B4: 5.09669  Sterimol/L: 19.6191 
 
 Surface and Volume Properties
  Accessible surface: 646.402  Positive charged surface: 389.768  Negative charged surface: 251.444  Volume: 353.125
  Hydrophobic surface: 542.137  Hydrophilic surface: 104.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.