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CHEMDIV-ZINC06748348

 MMsINC code: MMs01010691
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(C)c1cc(OC)ccc1NCc1cn[nH]c1-c1ccccc1
InChI:   InChI=1/C18H19N3O2/c1-22-15-8-9-16(17(10-15)23-2)19-11-14-12-20-21-18(14)13-6-4-3-5-7-13/h3-10,12,19H,11H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=95.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.88122  SlogP: 3.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228685  Sterimol/B1: 2.09292  Sterimol/B2: 5.19577  Sterimol/B3: 6.14974
  Sterimol/B4: 7.77255  Sterimol/L: 14.7986 
 
 Surface and Volume Properties
  Accessible surface: 568.539  Positive charged surface: 403.812  Negative charged surface: 164.727  Volume: 307.5
  Hydrophobic surface: 480.901  Hydrophilic surface: 87.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.