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MMsINC code: MMs03465136

Type: Ionized
Formula: C₂₂H₂₈FN₂O₂+

SMILES:

Fc1ccc(cc1)C(O)C[NH+]1CCC(N(C(=O)CC)c2ccccc2)CC1

InChI:

InChI=1/C22H27FN2O2/c1-2-22(27)25(19-6-4-3-5-7-19)20-12-14-24(15-13-20)16-21(26)17-8-10-18(23)11-9-17/h3-11,20-21,26H,2,12-16H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1852 kcal/mol

Physical Properties
Molecular Weight: 371.476 g/mol	logS: -3.97633	SlogP: 2.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0587019	Sterimol/B1: 2.51532	Sterimol/B2: 3.02032	Sterimol/B3: 3.768
Sterimol/B4: 9.97271	Sterimol/L: 17.8411

Surface and Volume Properties
Accessible surface: 654.585	Positive charged surface: 425.044	Negative charged surface: 229.541	Volume: 376.25
Hydrophobic surface: 559.365	Hydrophilic surface: 95.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03465135
PUBCHEM-ZINC05964762