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ASINEX-ZINC04967680

 MMsINC code: MMs00416541
Type: Neutral
Formula: C19H27FN2O2
SMILES:   Fc1ccc(cc1)C1(O)CC2N(C(C1)CC2)CC(=O)NC(C)(C)C
InChI:   InChI=1/C19H27FN2O2/c1-18(2,3)21-17(23)12-22-15-8-9-16(22)11-19(24,10-15)13-4-6-14(20)7-5-13/h4-7,15-16,24H,8-12H2,1-3H3,(H,21,23)/t15-,16+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=345.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.435 g/mol  logS: -3.60773  SlogP: 2.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117785  Sterimol/B1: 2.72729  Sterimol/B2: 3.39694  Sterimol/B3: 4.94925
  Sterimol/B4: 5.60028  Sterimol/L: 15.5345 
 
 Surface and Volume Properties
  Accessible surface: 558.389  Positive charged surface: 376.951  Negative charged surface: 181.438  Volume: 323
  Hydrophobic surface: 438.607  Hydrophilic surface: 119.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00416542
ASINEX-ZINC04967680