MMsINC Database Search


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MMsINC code: MMs00723758

Type: Ionized
Formula: C₁₅H₂₃BrNO+

SMILES:

Brc1cc(OCCC[NH+]2CCCCCC2)ccc1

InChI:

InChI=1/C15H22BrNO/c16-14-7-5-8-15(13-14)18-12-6-11-17-9-3-1-2-4-10-17/h5,7-8,13H,1-4,6,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.045 kcal/mol

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

Topological Properties
Globularity: 0.0416086	Sterimol/B1: 2.53892	Sterimol/B2: 2.98546	Sterimol/B3: 3.79614
Sterimol/B4: 6.12913	Sterimol/L: 16.9423

Surface and Volume Properties
Accessible surface: 548.525	Positive charged surface: 362.609	Negative charged surface: 185.916	Volume: 291.125
Hydrophobic surface: 526.65	Hydrophilic surface: 21.875

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

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Parent related molecule:

MMs00723757
CHEMBRIDGE-ZINC02838979