MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01938809

Type: Ionized
Formula: C₁₄H₂₄BrN₃O₃+2

SMILES:

Brc1cc(cc(OC)c1OCC(=O)N)C[NH2+]CCC[NH2+]C

InChI:

InChI=1/C14H22BrN3O3/c1-17-4-3-5-18-8-10-6-11(15)14(12(7-10)20-2)21-9-13(16)19/h6-7,17-18H,3-5,8-9H2,1-2H3,(H2,16,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1822 kcal/mol

Physical Properties
Molecular Weight: 362.268 g/mol	logS: -2.51502	SlogP: -0.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0445591	Sterimol/B1: 2.63572	Sterimol/B2: 4.43489	Sterimol/B3: 5.22763
Sterimol/B4: 5.58844	Sterimol/L: 19.4072

Surface and Volume Properties
Accessible surface: 616.583	Positive charged surface: 467.178	Negative charged surface: 149.405	Volume: 321.375
Hydrophobic surface: 411.805	Hydrophilic surface: 204.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs01938808
IBS-ZINC05322720