MMsINC Database Search


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MMsINC code: MMs02520186

Type: Ionized
Formula: C₂₀H₂₁FN₃O+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20FN3O/c21-17-5-3-4-15(12-17)20(25)24-10-8-23(9-11-24)14-16-13-22-19-7-2-1-6-18(16)19/h1-7,12-13,22H,8-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4262 kcal/mol

Physical Properties
Molecular Weight: 338.406 g/mol	logS: -3.80014	SlogP: 2.1143	Reactive groups: 0

Topological Properties
Globularity: 0.123623	Sterimol/B1: 2.42068	Sterimol/B2: 4.41595	Sterimol/B3: 4.63436
Sterimol/B4: 6.5247	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 594.677	Positive charged surface: 368.954	Negative charged surface: 221.117	Volume: 334
Hydrophobic surface: 501.346	Hydrophilic surface: 93.331

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

MMs02520185
NIH-ZINC00088136