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NCID-ZINC02024357

 MMsINC code: MMs02377959
Type: Neutral
Formula: C22H24N2O2
SMILES:   O1c2n(nc(c2C(CC1OCC)(C)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H24N2O2/c1-4-25-18-15-22(2,3)19-20(16-11-7-5-8-12-16)23-24(21(19)26-18)17-13-9-6-10-14-17/h5-14,18H,4,15H2,1-3H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -6.06227  SlogP: 4.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804579  Sterimol/B1: 2.54435  Sterimol/B2: 3.30521  Sterimol/B3: 3.70332
  Sterimol/B4: 10.3679  Sterimol/L: 15.7344 
 
 Surface and Volume Properties
  Accessible surface: 614.809  Positive charged surface: 372.876  Negative charged surface: 241.933  Volume: 354
  Hydrophobic surface: 538.607  Hydrophilic surface: 76.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.