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COMGENEX-ZINC04927581

 MMsINC code: MMs01170384
Type: Ionized
Formula: C22H23F2N4O+
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)NCC[NH+]1CCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C22H22F2N4O/c23-16-7-9-17(10-8-16)28-21(22(29)25-11-14-27-12-3-4-13-27)15-20(26-28)18-5-1-2-6-19(18)24/h1-2,5-10,15H,3-4,11-14H2,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.449 g/mol  logS: -5.24886  SlogP: 2.226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468635  Sterimol/B1: 2.44103  Sterimol/B2: 2.84003  Sterimol/B3: 4.22421
  Sterimol/B4: 11.9623  Sterimol/L: 18.1399 
 
 Surface and Volume Properties
  Accessible surface: 688.039  Positive charged surface: 428.138  Negative charged surface: 259.901  Volume: 376.25
  Hydrophobic surface: 612.13  Hydrophilic surface: 75.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01170383
COMGENEX-ZINC04927581