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CHEMDIV-ZINC06819651

 MMsINC code: MMs01043168
Type: Neutral
Formula: C21H21N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2ccccc2)-c2cc(ccc12)C
InChI:   InChI=1/C21H21N3O2/c1-3-23(17-7-5-4-6-8-17)20(25)13-24-21-16(12-22-24)14-26-19-10-9-15(2)11-18(19)21/h4-12H,3,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=112.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.97446  SlogP: 4.33682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204389  Sterimol/B1: 2.53831  Sterimol/B2: 4.93626  Sterimol/B3: 6.86826
  Sterimol/B4: 6.89701  Sterimol/L: 14.4239 
 
 Surface and Volume Properties
  Accessible surface: 582.372  Positive charged surface: 370.172  Negative charged surface: 212.2  Volume: 345.125
  Hydrophobic surface: 497.131  Hydrophilic surface: 85.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.