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CHEMDIV-ZINC04077833

 MMsINC code: MMs00925177
Type: Ionized
Formula: C19H26ClFN3O2+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCC[NH+]2CCCCC2C)ccc1F
InChI:   InChI=1/C19H25ClFN3O2/c1-13-4-2-3-8-23(13)9-7-22-19(26)14-10-18(25)24(12-14)15-5-6-17(21)16(20)11-15/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,22,26)/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.887 g/mol  logS: -3.42492  SlogP: 1.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764054  Sterimol/B1: 3.15619  Sterimol/B2: 3.73312  Sterimol/B3: 4.74776
  Sterimol/B4: 7.14866  Sterimol/L: 17.3679 
 
 Surface and Volume Properties
  Accessible surface: 649.754  Positive charged surface: 414.914  Negative charged surface: 234.84  Volume: 359
  Hydrophobic surface: 545.068  Hydrophilic surface: 104.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00925176
CHEMDIV-ZINC04077833