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IBS-ZINC05164513

MMsINC code: MMs01926845

Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1cc2c([nH]cc2C(=O)CN2CCN(CC2)c2ccccc2)cc1
InChI:   InChI=1/C20H20FN3O/c21-15-6-7-19-17(12-15)18(13-22-19)20(25)14-23-8-10-24(11-9-23)16-4-2-1-3-5-16/h1-7,12-13,22H,8-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=157.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.398 g/mol  logS: -4.04315  SlogP: 3.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034742  Sterimol/B1: 3.12256  Sterimol/B2: 3.6081  Sterimol/B3: 3.9873
  Sterimol/B4: 5.31499  Sterimol/L: 18.8061 
 
 Surface and Volume Properties
  Accessible surface: 590.086  Positive charged surface: 354.698  Negative charged surface: 229.575  Volume: 322.125
  Hydrophobic surface: 507.763  Hydrophilic surface: 82.323
 
 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.