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MMsINC code: MMs03185343

Type: Ionized
Formula: C₂₁H₂₁ClFN₂O₂+

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1F)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C21H20ClFN2O2/c1-26-20-11-15(12-24-13-17-7-4-5-9-25-17)10-18(22)21(20)27-14-16-6-2-3-8-19(16)23/h2-11,24H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5354 kcal/mol

Physical Properties
Molecular Weight: 387.862 g/mol	logS: -4.6616	SlogP: 4.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0548033	Sterimol/B1: 2.39431	Sterimol/B2: 2.45976	Sterimol/B3: 6.21616
Sterimol/B4: 6.73678	Sterimol/L: 20.297

Surface and Volume Properties
Accessible surface: 677.753	Positive charged surface: 434.222	Negative charged surface: 243.53	Volume: 367.375
Hydrophobic surface: 639.905	Hydrophilic surface: 37.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03185342
PUBCHEM-ZINC04935198