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CHEMDIV-ZINC06877395

 MMsINC code: MMs01052747
Type: Neutral
Formula: C22H25ClFN3O
SMILES:   Clc1cc(NC(=O)N2CC(CCC2)CN2CCc3c(C2)cccc3)ccc1F
InChI:   InChI=1/C22H25ClFN3O/c23-20-12-19(7-8-21(20)24)25-22(28)27-10-3-4-16(14-27)13-26-11-9-17-5-1-2-6-18(17)15-26/h1-2,5-8,12,16H,3-4,9-11,13-15H2,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.913 g/mol  logS: -4.82984  SlogP: 5.04767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107907  Sterimol/B1: 2.51608  Sterimol/B2: 3.56117  Sterimol/B3: 4.99629
  Sterimol/B4: 9.56008  Sterimol/L: 15.4756 
 
 Surface and Volume Properties
  Accessible surface: 670.738  Positive charged surface: 411.184  Negative charged surface: 259.555  Volume: 378.25
  Hydrophobic surface: 635.849  Hydrophilic surface: 34.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01052748
CHEMDIV-ZINC06877395