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CHEMDIV-ZINC06820617

 MMsINC code: MMs01043752
Type: Neutral
Formula: C19H24FN3O2
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H24FN3O2/c1-12-6-5-9-16(13(12)2)21-17(24)10-11-18-22-19(23-25-18)14-7-3-4-8-15(14)20/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,21,24)/t12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.418 g/mol  logS: -5.75636  SlogP: 3.74917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503453  Sterimol/B1: 2.69549  Sterimol/B2: 3.10309  Sterimol/B3: 4.84466
  Sterimol/B4: 5.4529  Sterimol/L: 20.1247 
 
 Surface and Volume Properties
  Accessible surface: 622.865  Positive charged surface: 399.995  Negative charged surface: 222.87  Volume: 334.25
  Hydrophobic surface: 503.947  Hydrophilic surface: 118.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.