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COMGENEX-ZINC04423587

 MMsINC code: MMs01138923
Type: Neutral
Formula: C20H20ClFN4O
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCN(C)C)-c2ccc(F)cc2)ccc1
InChI:   InChI=1/C20H20ClFN4O/c1-25(2)11-10-23-20(27)19-13-18(14-6-8-16(22)9-7-14)24-26(19)17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.858 g/mol  logS: -5.16018  SlogP: 3.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324587  Sterimol/B1: 2.90751  Sterimol/B2: 3.9443  Sterimol/B3: 6.15404
  Sterimol/B4: 8.3403  Sterimol/L: 17.1893 
 
 Surface and Volume Properties
  Accessible surface: 662.089  Positive charged surface: 390.231  Negative charged surface: 271.858  Volume: 357.5
  Hydrophobic surface: 612.022  Hydrophilic surface: 50.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01138924
COMGENEX-ZINC04423587