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CHEMBLOCK-ZINC04310962

 MMsINC code: MMs00547185
Type: Ionized
Formula: C21H22ClFNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC(c1ccc(F)cc1)c1occc1)C
InChI:   InChI=1/C21H21ClFNO/c1-15(16-4-8-18(22)9-5-16)24-13-12-20(21-3-2-14-25-21)17-6-10-19(23)11-7-17/h2-11,14-15,20,24H,12-13H2,1H3/p+1/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.864 g/mol  logS: -5.88264  SlogP: 5.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998314  Sterimol/B1: 3.61136  Sterimol/B2: 3.81648  Sterimol/B3: 4.1788
  Sterimol/B4: 7.27329  Sterimol/L: 17.5079 
 
 Surface and Volume Properties
  Accessible surface: 646.178  Positive charged surface: 336.881  Negative charged surface: 309.297  Volume: 353.25
  Hydrophobic surface: 606.707  Hydrophilic surface: 39.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00547184
CHEMBLOCK-ZINC04310962