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MMsINC code: MMs02649454

Type: Ionized
Formula: C₁₇H₁₉ClFN₂+

SMILES:

Clc1cccc(F)c1C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H18ClFN2/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0829 kcal/mol

Physical Properties
Molecular Weight: 305.804 g/mol	logS: -4.1318	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0717327	Sterimol/B1: 3.43939	Sterimol/B2: 3.45055	Sterimol/B3: 3.67485
Sterimol/B4: 5.32103	Sterimol/L: 16.4417

Surface and Volume Properties
Accessible surface: 535.484	Positive charged surface: 317.194	Negative charged surface: 218.29	Volume: 297.25
Hydrophobic surface: 510.127	Hydrophilic surface: 25.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02649453
PUBCHEM-ZINC00278608