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ASINEX-ZINC04883144

 MMsINC code: MMs00393251
Type: Neutral
Formula: C22H25ClFN3O
SMILES:   Clc1ccccc1NC(=O)NC1CC2N(C(C1)CCC2)Cc1ccc(F)cc1
InChI:   InChI=1/C22H25ClFN3O/c23-20-6-1-2-7-21(20)26-22(28)25-17-12-18-4-3-5-19(13-17)27(18)14-15-8-10-16(24)11-9-15/h1-2,6-11,17-19H,3-5,12-14H2,(H2,25,26,28)/t17-,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.444 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: 0.09817  Sterimol/B1: 2.92691  Sterimol/B2: 5.15166  Sterimol/B3: 5.30249
  Sterimol/B4: 5.57208  Sterimol/L: 18.3702 
 
 Surface and Volume Properties
  Accessible surface: 650.589  Positive charged surface: 380.548  Negative charged surface: 270.041  Volume: 373.5
  Hydrophobic surface: 597.688  Hydrophilic surface: 52.901
 
 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


MMs00393252
ASINEX-ZINC04883144