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CHEMBRIDGE-ZINC04821391

 MMsINC code: MMs00793585
Type: Ionized
Formula: C22H29F3N4O+2
SMILES:   FC(F)(F)c1ccccc1C[NH+]1CC[NH+](CC1)CCCNC(=O)Nc1ccccc1
InChI:   InChI=1/C22H27F3N4O/c23-22(24,25)20-10-5-4-7-18(20)17-29-15-13-28(14-16-29)12-6-11-26-21(30)27-19-8-2-1-3-9-19/h1-5,7-10H,6,11-17H2,(H2,26,27,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.495 g/mol  logS: -4.35025  SlogP: 1.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041474  Sterimol/B1: 3.01577  Sterimol/B2: 3.75377  Sterimol/B3: 3.93661
  Sterimol/B4: 8.17544  Sterimol/L: 19.7976 
 
 Surface and Volume Properties
  Accessible surface: 717.106  Positive charged surface: 464.573  Negative charged surface: 252.533  Volume: 404.125
  Hydrophobic surface: 540.389  Hydrophilic surface: 176.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00793584
CHEMBRIDGE-ZINC04821391