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PUBCHEM-ZINC05848868

 MMsINC code: MMs03415503
Type: Neutral
Formula: C21H26F2N4O3
SMILES:   Fc1c(N2CC(N(C)C)CC2)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N(C)C)C1CC1
InChI:   InChI=1/C21H26F2N4O3/c1-24(2)12-7-8-26(9-12)19-15(22)17(25(3)4)14-18(16(19)23)27(11-5-6-11)10-13(20(14)28)21(29)30/h10-12H,5-9H2,1-4H3,(H,29,30)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.46 g/mol  logS: -3.2897  SlogP: 2.3047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0948824  Sterimol/B1: 2.56208  Sterimol/B2: 2.9765  Sterimol/B3: 5.18139
  Sterimol/B4: 9.70316  Sterimol/L: 17.1513 
 
 Surface and Volume Properties
  Accessible surface: 656.491  Positive charged surface: 522.312  Negative charged surface: 134.179  Volume: 385.375
  Hydrophobic surface: 483.405  Hydrophilic surface: 173.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.