MMsINC Database Search


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MMsINC code: MMs00749840

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

Brc1cc(OCCCC[NH+]2CCCCC2)ccc1

InChI:

InChI=1/C15H22BrNO/c16-14-7-6-8-15(13-14)18-12-5-4-11-17-9-2-1-3-10-17/h6-8,13H,1-5,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1964 kcal/mol

Physical Properties
Molecular Weight: 313.259 g/mol	logS: -3.55684	SlogP: 2.6769	Reactive groups: 0

Topological Properties
Globularity: 0.0307759	Sterimol/B1: 2.98084	Sterimol/B2: 3.12296	Sterimol/B3: 3.53181
Sterimol/B4: 6.16694	Sterimol/L: 17.6392

Surface and Volume Properties
Accessible surface: 566.957	Positive charged surface: 377.429	Negative charged surface: 189.528	Volume: 289.75
Hydrophobic surface: 539.386	Hydrophilic surface: 27.571

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

search links for this molecule:

Parent related molecule:

MMs00749839
CHEMBRIDGE-ZINC03001149