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MMsINC code: MMs01330268

Type: Neutral
Formula: C₁₉H₂₃ClFN₂O₃+

SMILES:

Clc1cc(NC(=O)C[NH+](CCc2cc(OC)c(OC)cc2)C)ccc1F

InChI:

InChI=1/C19H22ClFN2O3/c1-23(9-8-13-4-7-17(25-2)18(10-13)26-3)12-19(24)22-14-5-6-16(21)15(20)11-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.042 kcal/mol

Physical Properties
Molecular Weight: 381.855 g/mol	logS: -4.41987	SlogP: 2.19217	Reactive groups: 0

Topological Properties
Globularity: 0.0483339	Sterimol/B1: 2.39945	Sterimol/B2: 2.77804	Sterimol/B3: 5.67207
Sterimol/B4: 6.61717	Sterimol/L: 20.7362

Surface and Volume Properties
Accessible surface: 678.099	Positive charged surface: 455.797	Negative charged surface: 222.302	Volume: 360.25
Hydrophobic surface: 593.323	Hydrophilic surface: 84.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01330269
ENAMINE-ZINC03250271