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IBS-ZINC05390668

 MMsINC code: MMs01945421
Type: Neutral
Formula: C17H21FN2O
SMILES:   Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC#N
InChI:   InChI=1/C17H21FN2O/c18-14-6-4-13(5-7-14)16-15-3-1-2-8-17(15,21)9-11-20(16)12-10-19/h4-7,15-16,21H,1-3,8-9,11-12H2/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.366 g/mol  logS: -3.42245  SlogP: 3.11288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175716  Sterimol/B1: 2.42655  Sterimol/B2: 3.66478  Sterimol/B3: 4.84907
  Sterimol/B4: 7.84394  Sterimol/L: 12.3386 
 
 Surface and Volume Properties
  Accessible surface: 491.657  Positive charged surface: 327.082  Negative charged surface: 164.575  Volume: 282.125
  Hydrophobic surface: 387.366  Hydrophilic surface: 104.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01945422
IBS-ZINC05390668