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IBS-ZINC02314525

 MMsINC code: MMs01830261
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1ccccc1N1CCN(CC1)CC(=O)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C22H24FN3O/c1-15-7-8-17-19(13-15)24-16(2)22(17)21(27)14-25-9-11-26(12-10-25)20-6-4-3-5-18(20)23/h3-8,13,24H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.83046  SlogP: 3.92874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412535  Sterimol/B1: 2.41086  Sterimol/B2: 3.49449  Sterimol/B3: 3.72392
  Sterimol/B4: 8.43574  Sterimol/L: 19.4114 
 
 Surface and Volume Properties
  Accessible surface: 643.197  Positive charged surface: 400.9  Negative charged surface: 237.166  Volume: 360.125
  Hydrophobic surface: 578.848  Hydrophilic surface: 64.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01830262
IBS-ZINC02314525