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ENAMINE-ZINC06610724

 MMsINC code: MMs01686493
Type: Ionized
Formula: C22H27FN3O2+
SMILES:   Fc1cc(ccc1OC)C[NH+]1CCN(CC1)C(=O)CN1CCc2c1cccc2
InChI:   InChI=1/C22H26FN3O2/c1-28-21-7-6-17(14-19(21)23)15-24-10-12-25(13-11-24)22(27)16-26-9-8-18-4-2-3-5-20(18)26/h2-7,14H,8-13,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -3.69834  SlogP: 1.39047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11502  Sterimol/B1: 3.72537  Sterimol/B2: 4.03014  Sterimol/B3: 4.33674
  Sterimol/B4: 8.51075  Sterimol/L: 15.8968 
 
 Surface and Volume Properties
  Accessible surface: 668.244  Positive charged surface: 481.417  Negative charged surface: 186.827  Volume: 381.75
  Hydrophobic surface: 594.725  Hydrophilic surface: 73.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01686492
ENAMINE-ZINC06610724