MMsINC Database Search


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MMsINC code: MMs01947870

Type: Ionized
Formula: C₁₄H₁₉BrN₃O+

SMILES:

Brc1cc2c([nH]c(C(=O)NCC[NH+](C)C)c2C)cc1

InChI:

InChI=1/C14H18BrN3O/c1-9-11-8-10(15)4-5-12(11)17-13(9)14(19)16-6-7-18(2)3/h4-5,8,17H,6-7H2,1-3H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.142 kcal/mol

Physical Properties
Molecular Weight: 325.23 g/mol	logS: -3.09819	SlogP: 1.11312	Reactive groups: 0

Topological Properties
Globularity: 0.0412583	Sterimol/B1: 1.99102	Sterimol/B2: 3.37615	Sterimol/B3: 3.4336
Sterimol/B4: 7.10482	Sterimol/L: 17.75

Surface and Volume Properties
Accessible surface: 548.09	Positive charged surface: 346.334	Negative charged surface: 196.871	Volume: 286.625
Hydrophobic surface: 430.377	Hydrophilic surface: 117.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01947869
IBS-ZINC05451119