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MMsINC code: MMs00417142

Type: Neutral
Formula: C₂₀H₂₀F₄N₅+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCCC1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H19F4N5/c21-17-9-3-14(4-10-17)13-29-19(25-26-27-29)18(28-11-1-2-12-28)15-5-7-16(8-6-15)20(22,23)24/h3-10,18H,1-2,11-13H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9686 kcal/mol

Physical Properties
Molecular Weight: 406.407 g/mol	logS: -4.34806	SlogP: 3.3208	Reactive groups: 0

Topological Properties
Globularity: 0.128342	Sterimol/B1: 2.52686	Sterimol/B2: 3.7516	Sterimol/B3: 3.76389
Sterimol/B4: 9.99042	Sterimol/L: 15.0388

Surface and Volume Properties
Accessible surface: 601.087	Positive charged surface: 308.37	Negative charged surface: 260.255	Volume: 356.75
Hydrophobic surface: 455.398	Hydrophilic surface: 145.689

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

MMs00417143
ASINEX-ZINC04968252