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CHEMDIV-ZINC06876272

 MMsINC code: MMs01051414
Type: Neutral
Formula: C19H23N3O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)N1CCN(CC1)CC
InChI:   InChI=1/C19H23N3O5/c1-2-21-5-7-22(8-6-21)19(23)12-24-11-15-10-17(27-20-15)14-3-4-16-18(9-14)26-13-25-16/h3-4,9-10H,2,5-8,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -3.09115  SlogP: 2.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172319  Sterimol/B1: 2.81857  Sterimol/B2: 4.01734  Sterimol/B3: 4.51724
  Sterimol/B4: 4.92021  Sterimol/L: 22.655 
 
 Surface and Volume Properties
  Accessible surface: 664.049  Positive charged surface: 479.144  Negative charged surface: 184.906  Volume: 347.75
  Hydrophobic surface: 512.289  Hydrophilic surface: 151.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01051415
CHEMDIV-ZINC06876272