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MMsINC code: MMs00724130

Type: Ionized
Formula: C₁₆H₂₅BrNO+

SMILES:

Brc1cc(OCCCC[NH+]2CCCCCC2)ccc1

InChI:

InChI=1/C16H24BrNO/c17-15-8-7-9-16(14-15)19-13-6-5-12-18-10-3-1-2-4-11-18/h7-9,14H,1-6,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1052 kcal/mol

Physical Properties
Molecular Weight: 327.286 g/mol	logS: -3.75861	SlogP: 3.067	Reactive groups: 0

Topological Properties
Globularity: 0.0371059	Sterimol/B1: 3.07801	Sterimol/B2: 3.27096	Sterimol/B3: 3.58726
Sterimol/B4: 6.16263	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 581.171	Positive charged surface: 391.343	Negative charged surface: 189.828	Volume: 308.25
Hydrophobic surface: 559.741	Hydrophilic surface: 21.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00724129
CHEMBRIDGE-ZINC02839818