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MMsINC code: MMs02532644

Type: Ionized
Formula: C₂₂H₂₃F₂N₄O+

SMILES:

Fc1cc(F)ccc1NC(=O)c1c2c(cccc2)c(nc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C22H22F2N4O/c1-2-27-9-11-28(12-10-27)21-17-6-4-3-5-16(17)18(14-25-21)22(29)26-20-8-7-15(23)13-19(20)24/h3-8,13-14H,2,9-12H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.429 kcal/mol

Physical Properties
Molecular Weight: 397.449 g/mol	logS: -5.15279	SlogP: 2.4901	Reactive groups: 0

Topological Properties
Globularity: 0.0459264	Sterimol/B1: 2.44542	Sterimol/B2: 3.19697	Sterimol/B3: 3.93564
Sterimol/B4: 7.69436	Sterimol/L: 20.8416

Surface and Volume Properties
Accessible surface: 665.379	Positive charged surface: 428.91	Negative charged surface: 226.707	Volume: 374.875
Hydrophobic surface: 565.983	Hydrophilic surface: 99.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02532643
NIH-ZINC04142721