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ASINEX-ZINC04895286

 MMsINC code: MMs00397651
Type: Neutral
Formula: C23H28F3N4+
SMILES:   FC(F)(F)c1cc2nnn(c2cc1)C1CC[NH+](CC1)Cc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27F3N4/c1-22(2,3)17-6-4-16(5-7-17)15-29-12-10-19(11-13-29)30-21-9-8-18(23(24,25)26)14-20(21)27-28-30/h4-9,14,19H,10-13,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.499 g/mol  logS: -6.32058  SlogP: 4.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562438  Sterimol/B1: 3.3577  Sterimol/B2: 4.20902  Sterimol/B3: 4.52309
  Sterimol/B4: 5.0004  Sterimol/L: 21.1106 
 
 Surface and Volume Properties
  Accessible surface: 695.346  Positive charged surface: 403.318  Negative charged surface: 292.028  Volume: 400.5
  Hydrophobic surface: 480.757  Hydrophilic surface: 214.589
 
 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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Ions/Tautomers related molecules


MMs00397652
ASINEX-ZINC04895286