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MMsINC code: MMs00725909

Type: Ionized
Formula: C₁₈H₂₃BrNO₃+

SMILES:

Brc1cc(cc(OCC)c1OCc1ccccc1)C[NH2+]CCO

InChI:

InChI=1/C18H22BrNO3/c1-2-22-17-11-15(12-20-8-9-21)10-16(19)18(17)23-13-14-6-4-3-5-7-14/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.648 kcal/mol

Physical Properties
Molecular Weight: 381.29 g/mol	logS: -4.18471	SlogP: 3.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0495647	Sterimol/B1: 2.48344	Sterimol/B2: 3.00527	Sterimol/B3: 3.54803
Sterimol/B4: 9.73519	Sterimol/L: 17.5905

Surface and Volume Properties
Accessible surface: 626.214	Positive charged surface: 415.483	Negative charged surface: 210.732	Volume: 347.625
Hydrophobic surface: 519.583	Hydrophilic surface: 106.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00725908
CHEMBRIDGE-ZINC02846090