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ASINEX-ZINC04856751

 MMsINC code: MMs00385469
Type: Neutral
Formula: C20H21FN6O2
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1nnnn1Cc1cc2OCOc2cc1
InChI:   InChI=1/C20H21FN6O2/c21-16-3-1-2-4-17(16)26-9-7-25(8-10-26)13-20-22-23-24-27(20)12-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.426 g/mol  logS: -2.82131  SlogP: 2.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122501  Sterimol/B1: 3.45631  Sterimol/B2: 4.54602  Sterimol/B3: 4.5532
  Sterimol/B4: 6.4738  Sterimol/L: 14.7623 
 
 Surface and Volume Properties
  Accessible surface: 586.056  Positive charged surface: 355.091  Negative charged surface: 197.182  Volume: 359.875
  Hydrophobic surface: 480.88  Hydrophilic surface: 105.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00385470
ASINEX-ZINC04856751