MMsINC Database Search


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MMsINC code: MMs02039333

Type: Ionized
Formula: C₂₁H₂₂F₃N₄O+

SMILES:

FC(F)(F)c1ccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H21F3N4O/c22-21(23,24)15-5-7-16(8-6-15)25-19(29)13-28-11-9-14(10-12-28)20-26-17-3-1-2-4-18(17)27-20/h1-8,14H,9-13H2,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4558 kcal/mol

Physical Properties
Molecular Weight: 403.428 g/mol	logS: -5.02485	SlogP: 3.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0261549	Sterimol/B1: 2.50268	Sterimol/B2: 3.34474	Sterimol/B3: 3.77855
Sterimol/B4: 6.70182	Sterimol/L: 22.0439

Surface and Volume Properties
Accessible surface: 671.791	Positive charged surface: 381.282	Negative charged surface: 290.51	Volume: 363.875
Hydrophobic surface: 470.785	Hydrophilic surface: 201.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02039332
IFLAB-ZINC04315264