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NCID-ZINC01605586

 MMsINC code: MMs02257785
Type: Neutral
Formula: C16H21FN2O2
SMILES:   Fc1cc2c([nH]cc2CC(N)C(OCCCCC)=O)cc1
InChI:   InChI=1/C16H21FN2O2/c1-2-3-4-7-21-16(20)14(18)8-11-10-19-15-6-5-12(17)9-13(11)15/h5-6,9-10,14,19H,2-4,7-8,18H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.354 g/mol  logS: -3.66374  SlogP: 2.91017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298847  Sterimol/B1: 2.68559  Sterimol/B2: 3.5919  Sterimol/B3: 4.65326
  Sterimol/B4: 5.69109  Sterimol/L: 17.7154 
 
 Surface and Volume Properties
  Accessible surface: 576.346  Positive charged surface: 382.902  Negative charged surface: 188.737  Volume: 288.75
  Hydrophobic surface: 428.78  Hydrophilic surface: 147.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02257786
NCID-ZINC01605586