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PUBCHEM-ZINC06565077

 MMsINC code: MMs03799772
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C1C2(C(CC1n1ccnc1)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C22H28N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h9-11,13,16-19H,3-8,12H2,1-2H3/t16-,17+,18-,19+,21-,22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.76891  SlogP: 4.2306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130396  Sterimol/B1: 2.55139  Sterimol/B2: 4.15492  Sterimol/B3: 5.16742
  Sterimol/B4: 5.17683  Sterimol/L: 16.9166 
 
 Surface and Volume Properties
  Accessible surface: 552.212  Positive charged surface: 372.726  Negative charged surface: 179.487  Volume: 347.75
  Hydrophobic surface: 411.952  Hydrophilic surface: 140.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.