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CHEMDIV-ZINC00201009

MMsINC code: MMs00838410

Type: Neutral
Formula: C19H20FN3O
SMILES:   Fc1ccc(cc1)C(=O)NCCc1nc2c(n1CCC)cccc2
InChI:   InChI=1/C19H20FN3O/c1-2-13-23-17-6-4-3-5-16(17)22-18(23)11-12-21-19(24)14-7-9-15(20)10-8-14/h3-10H,2,11-13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.387 g/mol  logS: -4.32987  SlogP: 3.82427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620832  Sterimol/B1: 2.00515  Sterimol/B2: 3.84179  Sterimol/B3: 3.85256
  Sterimol/B4: 8.70764  Sterimol/L: 18.4005 
 
 Surface and Volume Properties
  Accessible surface: 594.232  Positive charged surface: 345.937  Negative charged surface: 248.295  Volume: 318.25
  Hydrophobic surface: 504.757  Hydrophilic surface: 89.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.