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MMsINC code: MMs01431365

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂+

SMILES:

Fc1ccccc1C[NH+](CC(=O)Nc1ccc(OCC)cc1)C

InChI:

InChI=1/C18H21FN2O2/c1-3-23-16-10-8-15(9-11-16)20-18(22)13-21(2)12-14-6-4-5-7-17(14)19/h4-11H,3,12-13H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1856 kcal/mol

Physical Properties
Molecular Weight: 317.384 g/mol	logS: -3.90094	SlogP: 2.1442	Reactive groups: 0

Topological Properties
Globularity: 0.0216942	Sterimol/B1: 3.31742	Sterimol/B2: 3.35165	Sterimol/B3: 3.65579
Sterimol/B4: 4.8988	Sterimol/L: 20.8524

Surface and Volume Properties
Accessible surface: 609.225	Positive charged surface: 407.581	Negative charged surface: 201.645	Volume: 321.25
Hydrophobic surface: 515.301	Hydrophilic surface: 93.924

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:

MMs01431364
ENAMINE-ZINC03420037