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CHEMBLOCK-ZINC04707978

 MMsINC code: MMs00571260
Type: Neutral
Formula: C20H19ClFN3O2
SMILES:   Clc1cc(N2C(=O)C(N3CCC(CC3)c3ccncc3)CC2=O)ccc1F
InChI:   InChI=1/C20H19ClFN3O2/c21-16-11-15(1-2-17(16)22)25-19(26)12-18(20(25)27)24-9-5-14(6-10-24)13-3-7-23-8-4-13/h1-4,7-8,11,14,18H,5-6,9-10,12H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.842 g/mol  logS: -3.82438  SlogP: 3.3856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838115  Sterimol/B1: 2.67347  Sterimol/B2: 4.40474  Sterimol/B3: 4.99466
  Sterimol/B4: 5.72859  Sterimol/L: 18.1612 
 
 Surface and Volume Properties
  Accessible surface: 611.719  Positive charged surface: 364.651  Negative charged surface: 247.067  Volume: 344.125
  Hydrophobic surface: 531.826  Hydrophilic surface: 79.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00571261
CHEMBLOCK-ZINC04707978