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ASINEX-ZINC04873717

 MMsINC code: MMs00391344
Type: Neutral
Formula: C21H22F2N6O
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H22F2N6O/c22-17-5-1-14(2-6-17)13-29-21(25-26-27-29)19(15-3-7-18(23)8-4-15)28-11-9-16(10-12-28)20(24)30/h1-8,16,19H,9-13H2,(H2,24,30)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.444 g/mol  logS: -3.64592  SlogP: 2.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176196  Sterimol/B1: 2.52919  Sterimol/B2: 4.81863  Sterimol/B3: 6.25477
  Sterimol/B4: 8.31752  Sterimol/L: 14.2493 
 
 Surface and Volume Properties
  Accessible surface: 626.776  Positive charged surface: 335.985  Negative charged surface: 256.904  Volume: 371.25
  Hydrophobic surface: 491.015  Hydrophilic surface: 135.761
 
 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


MMs00391345
ASINEX-ZINC04873717