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COMGENEX-ZINC04378971

 MMsINC code: MMs01134708
Type: Neutral
Formula: C22H22ClFN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCN1CCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C22H22ClFN4O/c23-18-5-1-2-6-20(18)28-21(22(29)25-11-14-27-12-3-4-13-27)15-19(26-28)16-7-9-17(24)10-8-16/h1-2,5-10,15H,3-4,11-14H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.896 g/mol  logS: -5.71256  SlogP: 4.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352678  Sterimol/B1: 2.3579  Sterimol/B2: 3.16906  Sterimol/B3: 5.7025
  Sterimol/B4: 7.03222  Sterimol/L: 19.9394 
 
 Surface and Volume Properties
  Accessible surface: 674.43  Positive charged surface: 392.357  Negative charged surface: 282.073  Volume: 381.125
  Hydrophobic surface: 620.912  Hydrophilic surface: 53.518
 
 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


MMs01134709
COMGENEX-ZINC04378971