MMsINC Database Search


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MMsINC code: MMs00068605

Type: Ionized
Formula: C₁₇H₁₉FN₃O+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C17H18FN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3764 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -2.40502	SlogP: 1.028	Reactive groups: 0

Topological Properties
Globularity: 0.0900146	Sterimol/B1: 2.95473	Sterimol/B2: 3.60136	Sterimol/B3: 4.35658
Sterimol/B4: 5.83352	Sterimol/L: 15.2599

Surface and Volume Properties
Accessible surface: 547.609	Positive charged surface: 362.783	Negative charged surface: 184.826	Volume: 295.375
Hydrophobic surface: 484.462	Hydrophilic surface: 63.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00068604
ASINEX-ZINC00068752