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ASINEX-ZINC04855850

 MMsINC code: MMs00384649
Type: Neutral
Formula: C22H27FN6O
SMILES:   Fc1ccccc1N1CCN(CC1)C(c1ccccc1OC)c1nnnn1C(C)C
InChI:   InChI=1/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-4-7-11-20(17)30-3)28-14-12-27(13-15-28)19-10-6-5-9-18(19)23/h4-11,16,21H,12-15H2,1-3H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -3.57101  SlogP: 3.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10056  Sterimol/B1: 3.79895  Sterimol/B2: 4.17533  Sterimol/B3: 4.93782
  Sterimol/B4: 8.40039  Sterimol/L: 16.7242 
 
 Surface and Volume Properties
  Accessible surface: 644.004  Positive charged surface: 397.245  Negative charged surface: 213.651  Volume: 393.25
  Hydrophobic surface: 568.818  Hydrophilic surface: 75.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00384650
ASINEX-ZINC04855850