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MMsINC code: MMs00391373

Type: Neutral
Formula: C₂₁H₂₆F₂N₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C21H24F2N6/c1-2-27-11-13-28(14-12-27)20(18-5-3-4-6-19(18)23)21-24-25-26-29(21)15-16-7-9-17(22)10-8-16/h3-10,20H,2,11-15H2,1H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.045 kcal/mol

Physical Properties
Molecular Weight: 400.477 g/mol	logS: -3.38366	SlogP: 0.2542	Reactive groups: 0

Topological Properties
Globularity: 0.247653	Sterimol/B1: 3.82307	Sterimol/B2: 5.78723	Sterimol/B3: 6.52183
Sterimol/B4: 7.74091	Sterimol/L: 14.4887

Surface and Volume Properties
Accessible surface: 630.74	Positive charged surface: 389.518	Negative charged surface: 207.787	Volume: 386
Hydrophobic surface: 533.01	Hydrophilic surface: 97.73

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

MMs00391375
ASINEX-ZINC04873751