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NCID-ZINC01692242

 MMsINC code: MMs02324027
Type: Neutral
Formula: C23H27FN2O
SMILES:   Fc1ccc(cc1)/C(=C(\CC)/c1ccc(OCCN(CC)CC)cc1)/C#N
InChI:   InChI=1/C23H27FN2O/c1-4-22(23(17-25)19-7-11-20(24)12-8-19)18-9-13-21(14-10-18)27-16-15-26(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3/b23-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.48 g/mol  logS: -5.76241  SlogP: 5.39068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081467  Sterimol/B1: 2.49264  Sterimol/B2: 3.72121  Sterimol/B3: 3.73777
  Sterimol/B4: 9.99972  Sterimol/L: 18.3455 
 
 Surface and Volume Properties
  Accessible surface: 656.182  Positive charged surface: 420.203  Negative charged surface: 235.979  Volume: 381.25
  Hydrophobic surface: 532.877  Hydrophilic surface: 123.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02324028
NCID-ZINC01692242