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IBS-ZINC02294222

 MMsINC code: MMs01825790
Type: Neutral
Formula: C21H24FN3O
SMILES:   Fc1ccc(N2CCN(CC2)CC(O)c2c3c([nH]c2C)cccc3)cc1
InChI:   InChI=1/C21H24FN3O/c1-15-21(18-4-2-3-5-19(18)23-15)20(26)14-24-10-12-25(13-11-24)17-8-6-16(22)7-9-17/h2-9,20,23,26H,10-14H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.441 g/mol  logS: -3.82265  SlogP: 3.56652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431759  Sterimol/B1: 2.21057  Sterimol/B2: 3.06643  Sterimol/B3: 4.10024
  Sterimol/B4: 8.33807  Sterimol/L: 18.946 
 
 Surface and Volume Properties
  Accessible surface: 607.124  Positive charged surface: 378.252  Negative charged surface: 224.859  Volume: 345.75
  Hydrophobic surface: 534.264  Hydrophilic surface: 72.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01825791
IBS-ZINC02294222