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IBS-ZINC05425500

 MMsINC code: MMs01946197
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NCCc2occc2)C1
InChI:   InChI=1/C20H18FN3O2/c21-15-5-3-13(4-6-15)14-10-18-17(19(25)11-14)12-23-20(24-18)22-8-7-16-2-1-9-26-16/h1-6,9,12,14H,7-8,10-11H2,(H,22,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.381 g/mol  logS: -4.78941  SlogP: 3.77594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390799  Sterimol/B1: 3.2675  Sterimol/B2: 3.55548  Sterimol/B3: 4.23492
  Sterimol/B4: 5.32178  Sterimol/L: 20.4038 
 
 Surface and Volume Properties
  Accessible surface: 610.011  Positive charged surface: 368.081  Negative charged surface: 241.93  Volume: 326.625
  Hydrophobic surface: 508.418  Hydrophilic surface: 101.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.