MMsINC Database Search


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MMsINC code: MMs02263593

Type: Ionized
Formula: C₂₀H₂₁FN₃O+

SMILES:

Fc1ccc(cc1)-c1nc2c(cc1)cccc2C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H20FN3O/c1-24(2)13-12-22-20(25)17-5-3-4-15-8-11-18(23-19(15)17)14-6-9-16(21)10-7-14/h3-11H,12-13H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0066 kcal/mol

Physical Properties
Molecular Weight: 338.406 g/mol	logS: -4.68321	SlogP: 1.9152	Reactive groups: 0

Topological Properties
Globularity: 0.0478655	Sterimol/B1: 2.31003	Sterimol/B2: 4.00198	Sterimol/B3: 5.41314
Sterimol/B4: 8.73102	Sterimol/L: 14.5524

Surface and Volume Properties
Accessible surface: 593.987	Positive charged surface: 397.749	Negative charged surface: 187.676	Volume: 334.5
Hydrophobic surface: 500.743	Hydrophilic surface: 93.244

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:

MMs02263592
NCID-ZINC01613462