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COMGENEX-ZINC04753993

 MMsINC code: MMs01157949
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCCC)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C22H25N3O3/c1-2-3-5-10-23-22(26)13-17(16-8-9-19-20(12-16)28-15-27-19)18-14-24-21-7-4-6-11-25(18)21/h4,6-9,11-12,14,17H,2-3,5,10,13,15H2,1H3,(H,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=67.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.01514  SlogP: 3.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767671  Sterimol/B1: 3.87608  Sterimol/B2: 4.50919  Sterimol/B3: 4.89041
  Sterimol/B4: 8.00386  Sterimol/L: 19.6008 
 
 Surface and Volume Properties
  Accessible surface: 677.226  Positive charged surface: 475.432  Negative charged surface: 201.794  Volume: 373.125
  Hydrophobic surface: 541.964  Hydrophilic surface: 135.262
 
 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.