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ASINEX-ZINC04883054

 MMsINC code: MMs00393230
Type: Neutral
Formula: C22H25ClFN3O
SMILES:   Clc1cc(NC(=O)NC2CC3N(C(C2)CCC3)Cc2ccc(F)cc2)ccc1
InChI:   InChI=1/C22H25ClFN3O/c23-16-3-1-4-18(11-16)25-22(28)26-19-12-20-5-2-6-21(13-19)27(20)14-15-7-9-17(24)10-8-15/h1,3-4,7-11,19-21H,2,5-6,12-14H2,(H2,25,26,28)/t19-,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.913 g/mol  logS: -5.42978  SlogP: 5.4527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928545  Sterimol/B1: 3.10463  Sterimol/B2: 4.89462  Sterimol/B3: 5.23329
  Sterimol/B4: 5.70314  Sterimol/L: 18.5437 
 
 Surface and Volume Properties
  Accessible surface: 658.082  Positive charged surface: 380.42  Negative charged surface: 277.662  Volume: 373.875
  Hydrophobic surface: 598.539  Hydrophilic surface: 59.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00393231
ASINEX-ZINC04883054