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IBS-ZINC02452678

 MMsINC code: MMs01868664
Type: Neutral
Formula: C23H31FN2O2
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCCN(C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C23H31FN2O2/c1-17(2)28-21-12-8-19(9-13-21)22(18-6-10-20(24)11-7-18)16-23(27)25-14-5-15-26(3)4/h6-13,17,22H,5,14-16H2,1-4H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.511 g/mol  logS: -4.2163  SlogP: 4.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649385  Sterimol/B1: 3.63881  Sterimol/B2: 4.16367  Sterimol/B3: 4.97166
  Sterimol/B4: 8.38283  Sterimol/L: 20.8947 
 
 Surface and Volume Properties
  Accessible surface: 729.16  Positive charged surface: 524.945  Negative charged surface: 204.214  Volume: 400.375
  Hydrophobic surface: 642.495  Hydrophilic surface: 86.665
 
 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


MMs01868665
IBS-ZINC02452678