MMsINC Database Search


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MMsINC code: MMs01952559

Type: Ionized
Formula: C₁₅H₁₉BrN₃O+

SMILES:

Brc1cc2c([nH]c(C(=O)N3CC[NH+](CC3)C)c2C)cc1

InChI:

InChI=1/C15H18BrN3O/c1-10-12-9-11(16)3-4-13(12)17-14(10)15(20)19-7-5-18(2)6-8-19/h3-4,9,17H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.353 kcal/mol

Physical Properties
Molecular Weight: 337.241 g/mol	logS: -3.14104	SlogP: 1.20932	Reactive groups: 0

Topological Properties
Globularity: 0.125113	Sterimol/B1: 2.1218	Sterimol/B2: 3.78219	Sterimol/B3: 4.49284
Sterimol/B4: 6.62674	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 536.783	Positive charged surface: 334.129	Negative charged surface: 197.615	Volume: 293.25
Hydrophobic surface: 433.951	Hydrophilic surface: 102.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01952558
IBS-ZINC05483703