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COMGENEX-ZINC04526352

 MMsINC code: MMs01144726
Type: Neutral
Formula: C22H22ClFN4O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCN1CCCC1)-c1ccccc1F
InChI:   InChI=1/C22H22ClFN4O/c23-17-8-2-4-10-20(17)28-21(22(29)25-11-14-27-12-5-6-13-27)15-19(26-28)16-7-1-3-9-18(16)24/h1-4,7-10,15H,5-6,11-14H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6108 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: 0.0338438  Sterimol/B1: 2.47381  Sterimol/B2: 3.50739  Sterimol/B3: 4.41149
  Sterimol/B4: 7.80027  Sterimol/L: 19.6446 
 
 Surface and Volume Properties
  Accessible surface: 668.711  Positive charged surface: 392.194  Negative charged surface: 276.517  Volume: 382.125
  Hydrophobic surface: 613.718  Hydrophilic surface: 54.993
 
 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


MMs01144727
COMGENEX-ZINC04526352