MMsINC Database Search


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MMsINC code: MMs00417234

Type: Neutral
Formula: C₂₂H₂₇F₃N₅+

SMILES:

FC(F)(F)c1ccc(cc1)C([NH+](Cc1ccccc1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C22H26F3N5/c1-5-29(15-16-9-7-6-8-10-16)19(20-26-27-28-30(20)21(2,3)4)17-11-13-18(14-12-17)22(23,24)25/h6-14,19H,5,15H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4625 kcal/mol

Physical Properties
Molecular Weight: 418.487 g/mol	logS: -4.80954	SlogP: 4.6262	Reactive groups: 0

Topological Properties
Globularity: 0.202774	Sterimol/B1: 3.37028	Sterimol/B2: 5.19045	Sterimol/B3: 5.69982
Sterimol/B4: 8.02879	Sterimol/L: 14.5125

Surface and Volume Properties
Accessible surface: 657.525	Positive charged surface: 331.723	Negative charged surface: 293.201	Volume: 398.25
Hydrophobic surface: 465.443	Hydrophilic surface: 192.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00417235
ASINEX-ZINC04968314