MMsINC Database Search


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MMsINC code: MMs00599750

Type: Ionized
Formula: C₁₇H₁₉FN₃O+

SMILES:

Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8209 kcal/mol

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

Topological Properties
Globularity: 0.08798	Sterimol/B1: 2.86287	Sterimol/B2: 3.662	Sterimol/B3: 4.34037
Sterimol/B4: 5.91584	Sterimol/L: 15.4508

Surface and Volume Properties
Accessible surface: 543.212	Positive charged surface: 362.994	Negative charged surface: 180.218	Volume: 294.5
Hydrophobic surface: 480.425	Hydrophilic surface: 62.787

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:

MMs00599749
CHEMBRIDGE-ZINC00273191