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PUBCHEM-ZINC06190452

 MMsINC code: MMs03590676
Type: Neutral
Formula: C25H35FN6O3
SMILES:   Fc1ccccc1-c1nn(nn1)CC(=O)N(CC1OCCC1)C(CC(C)C)C(=O)NC1CCCC1
InChI:   InChI=1/C25H35FN6O3/c1-17(2)14-22(25(34)27-18-8-3-4-9-18)31(15-19-10-7-13-35-19)23(33)16-32-29-24(28-30-32)20-11-5-6-12-21(20)26/h5-6,11-12,17-19,22H,3-4,7-10,13-16H2,1-2H3,(H,27,34)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -5.65962  SlogP: 3.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174855  Sterimol/B1: 3.95318  Sterimol/B2: 5.63314  Sterimol/B3: 6.06126
  Sterimol/B4: 9.96776  Sterimol/L: 16.9318 
 
 Surface and Volume Properties
  Accessible surface: 803.047  Positive charged surface: 536.121  Negative charged surface: 266.927  Volume: 466.375
  Hydrophobic surface: 671.542  Hydrophilic surface: 131.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.