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CHEMDIV-ZINC06868629

 MMsINC code: MMs01049717
Type: Neutral
Formula: C18H22FN3O
SMILES:   Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)NC(C)C
InChI:   InChI=1/C18H22FN3O/c1-12(2)20-18(23)16-15-9-4-3-5-10-22(15)17(21-16)13-7-6-8-14(19)11-13/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=66.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.392 g/mol  logS: -4.75932  SlogP: 3.82017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697677  Sterimol/B1: 2.10852  Sterimol/B2: 4.56848  Sterimol/B3: 6.00117
  Sterimol/B4: 6.56543  Sterimol/L: 14.5105 
 
 Surface and Volume Properties
  Accessible surface: 569.1  Positive charged surface: 378.927  Negative charged surface: 190.173  Volume: 309.25
  Hydrophobic surface: 486.247  Hydrophilic surface: 82.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.