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MMsINC code: MMs01930018

Type: Ionized
Formula: C₁₅H₂₆BrN₃O₃+2

SMILES:

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

InChI:

InChI=1/C15H24BrN3O3/c1-19(2)6-4-5-18-9-11-7-12(16)15(13(8-11)21-3)22-10-14(17)20/h7-8,18H,4-6,9-10H2,1-3H3,(H2,17,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1812 kcal/mol

Physical Properties
Molecular Weight: 376.295 g/mol	logS: -2.64597	SlogP: -0.8138	Reactive groups: 0

Topological Properties
Globularity: 0.0463963	Sterimol/B1: 2.26932	Sterimol/B2: 3.80389	Sterimol/B3: 4.9731
Sterimol/B4: 6.79886	Sterimol/L: 19.4833

Surface and Volume Properties
Accessible surface: 643.12	Positive charged surface: 494.678	Negative charged surface: 148.441	Volume: 338.375
Hydrophobic surface: 442.62	Hydrophilic surface: 200.5

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:

MMs01930017
IBS-ZINC05206395