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COMGENEX-ZINC04406883

 MMsINC code: MMs01136597
Type: Neutral
Formula: C19H25FN2OS
SMILES:   s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CNC(CC)C
InChI:   InChI=1/C19H25FN2OS/c1-4-15(3)21-11-19(23)22(13-18-14(2)9-10-24-18)12-16-5-7-17(20)8-6-16/h5-10,15,21H,4,11-13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.486 g/mol  logS: -4.07817  SlogP: 4.64532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108245  Sterimol/B1: 2.43426  Sterimol/B2: 5.16244  Sterimol/B3: 6.60537
  Sterimol/B4: 6.78664  Sterimol/L: 14.3541 
 
 Surface and Volume Properties
  Accessible surface: 611.813  Positive charged surface: 355.5  Negative charged surface: 256.313  Volume: 343.875
  Hydrophobic surface: 523.939  Hydrophilic surface: 87.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01136598
COMGENEX-ZINC04406883