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MMsINC code: MMs02944421

Type: Ionized
Formula: C₁₆H₁₈BrClNO₂+

SMILES:

Brc1cc(C[NH2+]CCO)c(OCc2ccccc2Cl)cc1

InChI:

InChI=1/C16H17BrClNO2/c17-14-5-6-16(13(9-14)10-19-7-8-20)21-11-12-3-1-2-4-15(12)18/h1-6,9,19-20H,7-8,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5277 kcal/mol

Physical Properties
Molecular Weight: 371.682 g/mol	logS: -4.54141	SlogP: 3.27	Reactive groups: 0

Topological Properties
Globularity: 0.12983	Sterimol/B1: 2.62532	Sterimol/B2: 2.69987	Sterimol/B3: 5.16929
Sterimol/B4: 8.01067	Sterimol/L: 15.6629

Surface and Volume Properties
Accessible surface: 556.983	Positive charged surface: 304.033	Negative charged surface: 252.95	Volume: 315.25
Hydrophobic surface: 493.238	Hydrophilic surface: 63.745

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:

MMs02944420
PUBCHEM-ZINC02861588