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MMsINC code: MMs00720144

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

Brc1cc(OCCC[NH+]2CC(CCC2)C)ccc1

InChI:

InChI=1/C15H22BrNO/c1-13-5-3-8-17(12-13)9-4-10-18-15-7-2-6-14(16)11-15/h2,6-7,11,13H,3-5,8-10,12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3476 kcal/mol

Physical Properties
Molecular Weight: 313.259 g/mol	logS: -3.55684	SlogP: 2.5328	Reactive groups: 0

Topological Properties
Globularity: 0.0348892	Sterimol/B1: 2.49145	Sterimol/B2: 3.56154	Sterimol/B3: 3.95398
Sterimol/B4: 5.55836	Sterimol/L: 17.3981

Surface and Volume Properties
Accessible surface: 561.396	Positive charged surface: 365.128	Negative charged surface: 196.268	Volume: 289.125
Hydrophobic surface: 518.172	Hydrophilic surface: 43.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00720143
CHEMBRIDGE-ZINC02823716