MMsINC Database Search


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MMsINC code: MMs03520682

Type: Neutral
Formula: C₁₉H₂₃BrN₃O+

SMILES:

Brc1cc(CNc2[n+](c3c([nH]2)cccc3)CCCCC)c(O)cc1

InChI:

InChI=1/C19H22BrN3O/c1-2-3-6-11-23-17-8-5-4-7-16(17)22-19(23)21-13-14-12-15(20)9-10-18(14)24/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H2,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.808 kcal/mol

Physical Properties
Molecular Weight: 389.317 g/mol	logS: -6.12816	SlogP: 5.2586	Reactive groups: 0

Topological Properties
Globularity: 0.101513	Sterimol/B1: 2.20519	Sterimol/B2: 4.09788	Sterimol/B3: 4.89711
Sterimol/B4: 11.6293	Sterimol/L: 15.9267

Surface and Volume Properties
Accessible surface: 645.297	Positive charged surface: 385.193	Negative charged surface: 260.104	Volume: 350.5
Hydrophobic surface: 527.933	Hydrophilic surface: 117.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.