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ASINEX-ZINC04873649

 MMsINC code: MMs00391305
Type: Neutral
Formula: C24H33FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C24H31FN6/c1-19(2)16-23(24-26-27-28-31(24)18-21-8-10-22(25)11-9-21)30-14-12-29(13-15-30)17-20-6-4-3-5-7-20/h3-11,19,23H,12-18H2,1-2H3/p+2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.568 g/mol  logS: -4.32089  SlogP: 1.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104532  Sterimol/B1: 2.51202  Sterimol/B2: 3.1478  Sterimol/B3: 5.23805
  Sterimol/B4: 8.79963  Sterimol/L: 18.7451 
 
 Surface and Volume Properties
  Accessible surface: 702.342  Positive charged surface: 441.096  Negative charged surface: 228.76  Volume: 435.625
  Hydrophobic surface: 597.629  Hydrophilic surface: 104.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00391307
ASINEX-ZINC04873649


MMs00391306
ASINEX-ZINC04873649