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MMsINC code: MMs00874140

Type: Ionized
Formula: C₂₃H₂₄F₃N₄O+

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H23F3N4O/c1-31-20-10-6-5-9-18(20)19-15-21(23(24,25)26)28-22(27-19)30-13-11-29(12-14-30)16-17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.549 kcal/mol

Physical Properties
Molecular Weight: 429.466 g/mol	logS: -6.26216	SlogP: 3.654	Reactive groups: 0

Topological Properties
Globularity: 0.100403	Sterimol/B1: 2.30698	Sterimol/B2: 4.64367	Sterimol/B3: 7.01308
Sterimol/B4: 7.76858	Sterimol/L: 17.1718

Surface and Volume Properties
Accessible surface: 712.821	Positive charged surface: 454.194	Negative charged surface: 255.908	Volume: 398.5
Hydrophobic surface: 555.188	Hydrophilic surface: 157.633

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

MMs00874139
CHEMDIV-ZINC02342301