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ASINEX-ZINC04862064

 MMsINC code: MMs00388795
Type: Neutral
Formula: C24H33FN6+2
SMILES:   Fc1ccccc1C([NH+]1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H31FN6/c1-4-24(2,3)31-23(26-27-28-31)22(20-12-8-9-13-21(20)25)30-16-14-29(15-17-30)18-19-10-6-5-7-11-19/h5-13,22H,4,14-18H2,1-3H3/p+2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.568 g/mol  logS: -3.94487  SlogP: 1.7037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115098  Sterimol/B1: 2.53255  Sterimol/B2: 3.03474  Sterimol/B3: 6.25142
  Sterimol/B4: 9.63389  Sterimol/L: 16.3174 
 
 Surface and Volume Properties
  Accessible surface: 692.015  Positive charged surface: 435.997  Negative charged surface: 223.4  Volume: 437.375
  Hydrophobic surface: 597.31  Hydrophilic surface: 94.705
 
 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


MMs00388796
ASINEX-ZINC04862064


MMs00388797
ASINEX-ZINC04862064