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ASINEX-ZINC04618603

 MMsINC code: MMs00356524
Type: Neutral
Formula: C22H27FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)c1ccc(O)cc1)C(C)C
InChI:   InChI=1/C22H27FN6O/c1-16(2)21(22-24-25-26-29(22)15-17-3-5-18(23)6-4-17)28-13-11-27(12-14-28)19-7-9-20(30)10-8-19/h3-10,16,21,30H,11-15H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=169.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -3.23501  SlogP: 3.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886554  Sterimol/B1: 2.48984  Sterimol/B2: 2.6873  Sterimol/B3: 5.92236
  Sterimol/B4: 6.68398  Sterimol/L: 19.7093 
 
 Surface and Volume Properties
  Accessible surface: 649.097  Positive charged surface: 386.56  Negative charged surface: 229.766  Volume: 391.625
  Hydrophobic surface: 522.498  Hydrophilic surface: 126.599
 
 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


MMs00356525
ASINEX-ZINC04618603