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ASINEX-ZINC04618644

 MMsINC code: MMs00356561
Type: Neutral
Formula: C21H23FN4O2
SMILES:   Fc1cc2ncn(c2cc1)C1CCN(CC1)CC(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C21H23FN4O2/c1-28-18-4-2-3-16(12-18)24-21(27)13-25-9-7-17(8-10-25)26-14-23-19-11-15(22)5-6-20(19)26/h2-6,11-12,14,17H,7-10,13H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -4.49065  SlogP: 3.5551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052156  Sterimol/B1: 2.74822  Sterimol/B2: 3.00964  Sterimol/B3: 5.11347
  Sterimol/B4: 5.4832  Sterimol/L: 21.6449 
 
 Surface and Volume Properties
  Accessible surface: 660.405  Positive charged surface: 453.836  Negative charged surface: 206.569  Volume: 361.75
  Hydrophobic surface: 583.158  Hydrophilic surface: 77.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00356562
ASINEX-ZINC04618644