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ASINEX-ZINC04875068

 MMsINC code: MMs00392026
Type: Neutral
Formula: C19H27FN6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1CCC(C)C
InChI:   InChI=1/C19H27FN6O/c1-13(2)7-12-26-19(22-23-24-26)17(14-3-5-16(20)6-4-14)25-10-8-15(9-11-25)18(21)27/h3-6,13,15,17H,7-12H2,1-2H3,(H2,21,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -3.14246  SlogP: 2.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158167  Sterimol/B1: 2.29944  Sterimol/B2: 3.17687  Sterimol/B3: 6.60151
  Sterimol/B4: 10.5153  Sterimol/L: 15.0175 
 
 Surface and Volume Properties
  Accessible surface: 630.871  Positive charged surface: 382.983  Negative charged surface: 215.298  Volume: 359
  Hydrophobic surface: 456.118  Hydrophilic surface: 174.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00392027
ASINEX-ZINC04875068