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IBS-ZINC05322448

 MMsINC code: MMs01938659
Type: Neutral
Formula: C16H20FN3O2
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C16H20FN3O2/c17-13-2-3-14-12(10-13)11-15(19-14)16(21)18-4-1-5-20-6-8-22-9-7-20/h2-3,10-11,19H,1,4-9H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.353 g/mol  logS: -2.65995  SlogP: 1.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198267  Sterimol/B1: 2.51642  Sterimol/B2: 2.8642  Sterimol/B3: 3.51365
  Sterimol/B4: 6.24225  Sterimol/L: 19.2989 
 
 Surface and Volume Properties
  Accessible surface: 566.487  Positive charged surface: 390.29  Negative charged surface: 170.386  Volume: 288
  Hydrophobic surface: 481.838  Hydrophilic surface: 84.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01938660
IBS-ZINC05322448