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CHEMDIV-ZINC03907627

 MMsINC code: MMs00919695
Type: Neutral
Formula: C21H20FN3O2
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H20FN3O2/c22-18-8-6-17(7-9-18)20-14-19(23-27-20)21(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.408 g/mol  logS: -4.72908  SlogP: 3.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242078  Sterimol/B1: 2.87311  Sterimol/B2: 3.85742  Sterimol/B3: 4.02301
  Sterimol/B4: 4.13204  Sterimol/L: 21.2505 
 
 Surface and Volume Properties
  Accessible surface: 632.058  Positive charged surface: 377.613  Negative charged surface: 254.444  Volume: 344
  Hydrophobic surface: 569.766  Hydrophilic surface: 62.292
 
 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


MMs00919696
CHEMDIV-ZINC03907627