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ASINEX-ZINC04856510

 MMsINC code: MMs00385254
Type: Neutral
Formula: C22H27FN6O
SMILES:   Fc1ccccc1N1CCN(CC1)C(CC)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C22H27FN6O/c1-3-20(27-12-14-28(15-13-27)21-7-5-4-6-19(21)23)22-24-25-26-29(22)16-17-8-10-18(30-2)11-9-17/h4-11,20H,3,12-16H2,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -3.44557  SlogP: 3.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179239  Sterimol/B1: 2.08046  Sterimol/B2: 2.52527  Sterimol/B3: 7.23357
  Sterimol/B4: 10.9042  Sterimol/L: 15.2289 
 
 Surface and Volume Properties
  Accessible surface: 665.59  Positive charged surface: 419.17  Negative charged surface: 213.997  Volume: 396
  Hydrophobic surface: 583.765  Hydrophilic surface: 81.825
 
 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


MMs00385255
ASINEX-ZINC04856510