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MMsINC code: MMs02121957

Type: Neutral
Formula: C₂₁H₂₄F₃N₅+2

SMILES:

FC(F)(F)c1ccc(-n2nnc(-c3ccccc3)c2C[NH+]2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C21H22F3N5/c1-27-11-13-28(14-12-27)15-19-20(16-5-3-2-4-6-16)25-26-29(19)18-9-7-17(8-10-18)21(22,23)24/h2-10H,11-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.666 kcal/mol

Physical Properties
Molecular Weight: 403.452 g/mol	logS: -4.5331	SlogP: 1.4442	Reactive groups: 0

Topological Properties
Globularity: 0.159626	Sterimol/B1: 2.20469	Sterimol/B2: 2.9966	Sterimol/B3: 4.62773
Sterimol/B4: 10.0026	Sterimol/L: 16.7595

Surface and Volume Properties
Accessible surface: 649.881	Positive charged surface: 378.453	Negative charged surface: 271.428	Volume: 377.875
Hydrophobic surface: 454.278	Hydrophilic surface: 195.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs02121959
KEYORGANICS-ZINC04089543