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CHEMDIV-ZINC06877396

 MMsINC code: MMs01052750
Type: Ionized
Formula: C22H26ClFN3O+
SMILES:   Clc1cc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)ccc1F
InChI:   InChI=1/C22H25ClFN3O/c23-20-12-19(7-8-21(20)24)25-22(28)27-10-3-4-16(14-27)13-26-11-9-17-5-1-2-6-18(17)15-26/h1-2,5-8,12,16H,3-4,9-11,13-15H2,(H,25,28)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.921 g/mol  logS: -4.80545  SlogP: 3.63057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663938  Sterimol/B1: 3.39005  Sterimol/B2: 3.54694  Sterimol/B3: 4.84986
  Sterimol/B4: 6.6382  Sterimol/L: 19.7094 
 
 Surface and Volume Properties
  Accessible surface: 683.777  Positive charged surface: 419.092  Negative charged surface: 264.685  Volume: 386.25
  Hydrophobic surface: 631.43  Hydrophilic surface: 52.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01052749
CHEMDIV-ZINC06877396