MMsINC Database Search


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MMsINC code: MMs01676286

Type: Ionized
Formula: C₂₀H₂₄F₃N₄O+

SMILES:

FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)C(C(=O)N(C)c1ccccc1)C

InChI:

InChI=1/C20H23F3N4O/c1-15(19(28)25(2)17-6-4-3-5-7-17)26-10-12-27(13-11-26)18-9-8-16(14-24-18)20(21,22)23/h3-9,14-15H,10-13H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.266 kcal/mol

Physical Properties
Molecular Weight: 393.433 g/mol	logS: -3.66195	SlogP: 2.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0479533	Sterimol/B1: 1.969	Sterimol/B2: 3.00407	Sterimol/B3: 5.65065
Sterimol/B4: 6.3333	Sterimol/L: 20.2526

Surface and Volume Properties
Accessible surface: 644.944	Positive charged surface: 396.04	Negative charged surface: 248.903	Volume: 364.75
Hydrophobic surface: 470.311	Hydrophilic surface: 174.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01676285
ENAMINE-ZINC06578865