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IFLAB-ZINC03911904

 MMsINC code: MMs02006941
Type: Neutral
Formula: C22H24N2O2
SMILES:   Oc1nc2c(cc1CCNC(=O)Cc1cc(ccc1)C)ccc(C)c2C
InChI:   InChI=1/C22H24N2O2/c1-14-5-4-6-17(11-14)12-20(25)23-10-9-19-13-18-8-7-15(2)16(3)21(18)24-22(19)26/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.06801  SlogP: 3.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610016  Sterimol/B1: 2.21153  Sterimol/B2: 2.97042  Sterimol/B3: 5.00907
  Sterimol/B4: 7.00314  Sterimol/L: 19.7258 
 
 Surface and Volume Properties
  Accessible surface: 657.209  Positive charged surface: 415.912  Negative charged surface: 236.091  Volume: 355.125
  Hydrophobic surface: 551.397  Hydrophilic surface: 105.812
 
 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.