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PUBCHEM-ZINC05846838

 MMsINC code: MMs03414170
Type: Neutral
Formula: C19H21F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)CC)C1CC1
InChI:   InChI=1/C19H21F2N3O3/c1-2-10-8-23(6-5-22-10)17-14(20)7-12-16(15(17)21)24(11-3-4-11)9-13(18(12)25)19(26)27/h7,9-11,22H,2-6,8H2,1H3,(H,26,27)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.391 g/mol  logS: -3.55855  SlogP: 2.2866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832857  Sterimol/B1: 2.52997  Sterimol/B2: 4.99704  Sterimol/B3: 5.41516
  Sterimol/B4: 5.83892  Sterimol/L: 17.0157 
 
 Surface and Volume Properties
  Accessible surface: 598.026  Positive charged surface: 402.987  Negative charged surface: 195.039  Volume: 332.25
  Hydrophobic surface: 385.833  Hydrophilic surface: 212.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.