MMsINC Database Search


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MMsINC code: MMs02329919

Type: Ionized
Formula: C₁₆H₂₅BrNO+

SMILES:

Brc1ccc(cc1)C(=O)C[NH+](CC(C)C)CC(C)C

InChI:

InChI=1/C16H24BrNO/c1-12(2)9-18(10-13(3)4)11-16(19)14-5-7-15(17)8-6-14/h5-8,12-13H,9-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4601 kcal/mol

Physical Properties
Molecular Weight: 327.286 g/mol	logS: -4.11518	SlogP: 2.8287	Reactive groups: 0

Topological Properties
Globularity: 0.213636	Sterimol/B1: 2.38115	Sterimol/B2: 3.04125	Sterimol/B3: 4.44
Sterimol/B4: 9.89347	Sterimol/L: 14.1389

Surface and Volume Properties
Accessible surface: 571.718	Positive charged surface: 337.483	Negative charged surface: 234.234	Volume: 313.125
Hydrophobic surface: 482.209	Hydrophilic surface: 89.509

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:

MMs02329918
NCID-ZINC01700087