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FDA-ZINC02522669

 MMsINC code: MMs01725819
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -3.96975  SlogP: 4.13667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526486  Sterimol/B1: 2.53684  Sterimol/B2: 3.446  Sterimol/B3: 3.91005
  Sterimol/B4: 9.78036  Sterimol/L: 17.5809 
 
 Surface and Volume Properties
  Accessible surface: 627.581  Positive charged surface: 417.098  Negative charged surface: 210.484  Volume: 355.375
  Hydrophobic surface: 585.754  Hydrophilic surface: 41.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725820
FDA-ZINC02522669