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CHEMDIV-ZINC06791628

 MMsINC code: MMs01023995
Type: Neutral
Formula: C21H23FN4O
SMILES:   Fc1ccccc1-c1oc(nn1)CN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H23FN4O/c1-15-7-8-16(2)19(13-15)26-11-9-25(10-12-26)14-20-23-24-21(27-20)17-5-3-4-6-18(17)22/h3-8,13H,9-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=151.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.44 g/mol  logS: -5.85514  SlogP: 4.08114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693558  Sterimol/B1: 2.02032  Sterimol/B2: 3.85072  Sterimol/B3: 4.08744
  Sterimol/B4: 8.51211  Sterimol/L: 18.4064 
 
 Surface and Volume Properties
  Accessible surface: 644.844  Positive charged surface: 414.868  Negative charged surface: 229.976  Volume: 356.125
  Hydrophobic surface: 568.468  Hydrophilic surface: 76.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01023996
CHEMDIV-ZINC06791628