MMsINC Database Search


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MMsINC code: MMs00285293

Type: Neutral
Formula: C₂₁H₂₇BrNO₃+

SMILES:

Brc1ccc(cc1)C(=O)C[N+](CC(O)COc1c(cccc1C)C)(C)C

InChI:

InChI=1/C21H27BrNO3/c1-15-6-5-7-16(2)21(15)26-14-19(24)12-23(3,4)13-20(25)17-8-10-18(22)11-9-17/h5-11,19,24H,12-14H2,1-4H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.573 kcal/mol

Physical Properties
Molecular Weight: 421.355 g/mol	logS: -4.51081	SlogP: 3.76494	Reactive groups: 0

Topological Properties
Globularity: 0.0665679	Sterimol/B1: 2.22549	Sterimol/B2: 3.10291	Sterimol/B3: 5.27074
Sterimol/B4: 6.85885	Sterimol/L: 21.0875

Surface and Volume Properties
Accessible surface: 666.363	Positive charged surface: 388.585	Negative charged surface: 277.778	Volume: 384.25
Hydrophobic surface: 588.701	Hydrophilic surface: 77.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.