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COMGENEX-ZINC06696585

 MMsINC code: MMs01188366
Type: Ionized
Formula: C19H26FN4O+
SMILES:   Fc1cc(-n2ncc(C(=O)N3CC[NH+](CC3)CC)c2C(C)C)ccc1
InChI:   InChI=1/C19H25FN4O/c1-4-22-8-10-23(11-9-22)19(25)17-13-21-24(18(17)14(2)3)16-7-5-6-15(20)12-16/h5-7,12-14H,4,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -2.94039  SlogP: 1.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161014  Sterimol/B1: 2.12832  Sterimol/B2: 4.59351  Sterimol/B3: 4.64629
  Sterimol/B4: 7.68894  Sterimol/L: 15.8351 
 
 Surface and Volume Properties
  Accessible surface: 594.957  Positive charged surface: 408.079  Negative charged surface: 186.878  Volume: 348.625
  Hydrophobic surface: 484.743  Hydrophilic surface: 110.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01188365
COMGENEX-ZINC06696585