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PUBCHEM-ZINC06564756

 MMsINC code: MMs03799194
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(CC)C)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C22H25N3O3/c1-4-14(2)24-22(26)11-17(16-8-9-19-20(10-16)28-13-27-19)18-12-23-21-7-5-6-15(3)25(18)21/h5-10,12,14,17H,4,11,13H2,1-3H3,(H,24,26)/t14-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=100.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.61807  SlogP: 3.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15068  Sterimol/B1: 2.84191  Sterimol/B2: 4.91851  Sterimol/B3: 5.80772
  Sterimol/B4: 7.30275  Sterimol/L: 16.0219 
 
 Surface and Volume Properties
  Accessible surface: 636.092  Positive charged surface: 418.369  Negative charged surface: 217.722  Volume: 367.625
  Hydrophobic surface: 495.308  Hydrophilic surface: 140.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.