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COMGENEX-ZINC04407807

 MMsINC code: MMs01136866
Type: Neutral
Formula: C20H20ClFN4O
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCCN(C)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H20ClFN4O/c1-25(2)12-11-23-20(27)19-13-18(16-5-3-4-6-17(16)21)24-26(19)15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1739 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: 0.0325719  Sterimol/B1: 2.43953  Sterimol/B2: 3.79029  Sterimol/B3: 4.47899
  Sterimol/B4: 10.3459  Sterimol/L: 17.1757 
 
 Surface and Volume Properties
  Accessible surface: 650.402  Positive charged surface: 395.989  Negative charged surface: 254.413  Volume: 356.125
  Hydrophobic surface: 601.905  Hydrophilic surface: 48.497
 
 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


MMs01136867
COMGENEX-ZINC04407807