MMsINC Database Search


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MMsINC code: MMs00811129

Type: Ionized
Formula: C₁₂H₁₉BrNO₂+

SMILES:

Brc1cc(OCCOCC[NH+](C)C)ccc1

InChI:

InChI=1/C12H18BrNO2/c1-14(2)6-7-15-8-9-16-12-5-3-4-11(13)10-12/h3-5,10H,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1498 kcal/mol

Physical Properties
Molecular Weight: 289.193 g/mol	logS: -2.54179	SlogP: 0.989	Reactive groups: 0

Topological Properties
Globularity: 0.124601	Sterimol/B1: 3.17319	Sterimol/B2: 3.88882	Sterimol/B3: 4.87321
Sterimol/B4: 5.18534	Sterimol/L: 14.0714

Surface and Volume Properties
Accessible surface: 530.471	Positive charged surface: 370.21	Negative charged surface: 160.261	Volume: 260.75
Hydrophobic surface: 472.964	Hydrophilic surface: 57.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00811128
CHEMBRIDGE-ZINC04914110