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ENAMINE-ZINC03224753

 MMsINC code: MMs01315406
Type: Neutral
Formula: C21H26FN3O
SMILES:   Fc1ccc(cc1)C(=O)NC(C(N1CCN(CC1)C)c1ccccc1)C
InChI:   InChI=1/C21H26FN3O/c1-16(23-21(26)18-8-10-19(22)11-9-18)20(17-6-4-3-5-7-17)25-14-12-24(2)13-15-25/h3-11,16,20H,12-15H2,1-2H3,(H,23,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -3.86572  SlogP: 3.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319306  Sterimol/B1: 2.11259  Sterimol/B2: 4.52018  Sterimol/B3: 7.00579
  Sterimol/B4: 8.47469  Sterimol/L: 13.6126 
 
 Surface and Volume Properties
  Accessible surface: 609.405  Positive charged surface: 406.652  Negative charged surface: 202.754  Volume: 356.625
  Hydrophobic surface: 563.184  Hydrophilic surface: 46.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01315407
ENAMINE-ZINC03224753