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NIH-ZINC06550602

 MMsINC code: MMs02540166
Type: Neutral
Formula: C26H29FN6O2
SMILES:   Fc1ccc(N(C(C(=O)NC(CC)(C)C)c2n(ccc2)C)C(=O)Cn2nnc3c2cccc3)cc
1
InChI:   InChI=1/C26H29FN6O2/c1-5-26(2,3)28-25(35)24(22-11-8-16-31(22)4)33(19-14-12-18(27)13-15-19)23(34)17-32-21-10-7-6-9-20(21)29-30-32/h6-16,24H,5,17H2,1-4H3,(H,28,35)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.556 g/mol  logS: -4.85011  SlogP: 4.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239029  Sterimol/B1: 2.46792  Sterimol/B2: 4.49178  Sterimol/B3: 6.85933
  Sterimol/B4: 8.86185  Sterimol/L: 17.6714 
 
 Surface and Volume Properties
  Accessible surface: 733.899  Positive charged surface: 411.951  Negative charged surface: 321.948  Volume: 451.25
  Hydrophobic surface: 573.899  Hydrophilic surface: 160
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.