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CHEMDIV-ZINC04885714

 MMsINC code: MMs00961295
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccc(N2CCN(CC2)CC(O)c2cc3CCN(c3cc2)C(=O)C)cc1
InChI:   InChI=1/C22H26FN3O2/c1-16(27)26-9-8-17-14-18(2-7-21(17)26)22(28)15-24-10-12-25(13-11-24)20-5-3-19(23)4-6-20/h2-7,14,22,28H,8-13,15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -3.50669  SlogP: 2.68577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244146  Sterimol/B1: 3.01186  Sterimol/B2: 3.29037  Sterimol/B3: 4.3578
  Sterimol/B4: 4.87723  Sterimol/L: 21.8403 
 
 Surface and Volume Properties
  Accessible surface: 653.152  Positive charged surface: 433.233  Negative charged surface: 219.918  Volume: 373.125
  Hydrophobic surface: 568.42  Hydrophilic surface: 84.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00961296
CHEMDIV-ZINC04885714