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PUBCHEM-ZINC03738147

 MMsINC code: MMs03065167
Type: Neutral
Formula: C21H24FN3O
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OCCN(C)C)cc1
InChI:   InChI=1/C21H24FN3O/c1-25(2)11-12-26-16-6-3-14(4-7-16)20-21-17(9-10-23-20)18-13-15(22)5-8-19(18)24-21/h3-8,13,20,23-24H,9-12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.441 g/mol  logS: -3.76322  SlogP: 3.57797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706337  Sterimol/B1: 2.76517  Sterimol/B2: 4.33855  Sterimol/B3: 5.11573
  Sterimol/B4: 7.05175  Sterimol/L: 17.2798 
 
 Surface and Volume Properties
  Accessible surface: 637.206  Positive charged surface: 469.622  Negative charged surface: 162.394  Volume: 351.125
  Hydrophobic surface: 594.305  Hydrophilic surface: 42.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065168
PUBCHEM-ZINC03738147