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MMsINC code: MMs00720879

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

Brc1ccccc1OCCC[NH+]1CC(CCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8225 kcal/mol

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

Topological Properties
Globularity: 0.0352081	Sterimol/B1: 2.34574	Sterimol/B2: 2.81458	Sterimol/B3: 3.95287
Sterimol/B4: 6.43618	Sterimol/L: 17.3908

Surface and Volume Properties
Accessible surface: 556.147	Positive charged surface: 367.869	Negative charged surface: 188.278	Volume: 291.625
Hydrophobic surface: 517.205	Hydrophilic surface: 38.942

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:

MMs00720878
CHEMBRIDGE-ZINC02825304