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PUBCHEM-ZINC06419566

 MMsINC code: MMs03720904
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCC(C)C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C22H25N3O3/c1-15(2)8-9-23-22(26)12-17(16-6-7-19-20(11-16)28-14-27-19)18-13-24-21-5-3-4-10-25(18)21/h3-7,10-11,13,15,17H,8-9,12,14H2,1-2H3,(H,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.01514  SlogP: 3.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848491  Sterimol/B1: 3.20659  Sterimol/B2: 4.21662  Sterimol/B3: 4.50527
  Sterimol/B4: 9.11791  Sterimol/L: 18.4357 
 
 Surface and Volume Properties
  Accessible surface: 668.741  Positive charged surface: 455.692  Negative charged surface: 213.049  Volume: 373.875
  Hydrophobic surface: 517.127  Hydrophilic surface: 151.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.