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MMsINC code: MMs00711568

Type: Ionized
Formula: C₁₄H₂₁BrNO₂+

SMILES:

Brc1ccccc1OCCCC[NH+]1CCOCC1

InChI:

InChI=1/C14H20BrNO2/c15-13-5-1-2-6-14(13)18-10-4-3-7-16-8-11-17-12-9-16/h1-2,5-6H,3-4,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5233 kcal/mol

Physical Properties
Molecular Weight: 315.231 g/mol	logS: -3.09417	SlogP: 1.5232	Reactive groups: 0

Topological Properties
Globularity: 0.0296914	Sterimol/B1: 2.52979	Sterimol/B2: 2.7904	Sterimol/B3: 3.68219
Sterimol/B4: 6.67891	Sterimol/L: 17.3299

Surface and Volume Properties
Accessible surface: 552.839	Positive charged surface: 377.971	Negative charged surface: 174.869	Volume: 284.75
Hydrophobic surface: 513.416	Hydrophilic surface: 39.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00711567
CHEMBRIDGE-ZINC02497108