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CHEMDIV-ZINC06940260

 MMsINC code: MMs01065942
Type: Neutral
Formula: C24H23FN4O
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)NCC(C)c3ccccc3)c2-n2cccc2)cc1
InChI:   InChI=1/C24H23FN4O/c1-17(19-8-4-3-5-9-19)16-26-23(30)22-18(2)27-29(21-12-10-20(25)11-13-21)24(22)28-14-6-7-15-28/h3-15,17H,16H2,1-2H3,(H,26,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.473 g/mol  logS: -4.79678  SlogP: 4.64402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504777  Sterimol/B1: 2.28653  Sterimol/B2: 3.52693  Sterimol/B3: 4.27511
  Sterimol/B4: 9.3016  Sterimol/L: 19.7231 
 
 Surface and Volume Properties
  Accessible surface: 674.465  Positive charged surface: 361.115  Negative charged surface: 313.35  Volume: 395.375
  Hydrophobic surface: 592.102  Hydrophilic surface: 82.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.