MMsINC Database Search


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MMsINC code: MMs01948735

Type: Ionized
Formula: C₁₆H₂₁BrN₃O+

SMILES:

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

InChI:

InChI=1/C16H20BrN3O/c1-3-19-6-8-20(9-7-19)16(21)15-11(2)13-10-12(17)4-5-14(13)18-15/h4-5,10,18H,3,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1821 kcal/mol

Physical Properties
Molecular Weight: 351.268 g/mol	logS: -3.46825	SlogP: 1.59942	Reactive groups: 0

Topological Properties
Globularity: 0.105129	Sterimol/B1: 3.23082	Sterimol/B2: 4.34212	Sterimol/B3: 4.37234
Sterimol/B4: 5.16574	Sterimol/L: 17.4435

Surface and Volume Properties
Accessible surface: 564.785	Positive charged surface: 340.264	Negative charged surface: 219.096	Volume: 310.875
Hydrophobic surface: 462.809	Hydrophilic surface: 101.976

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:

MMs01948734
IBS-ZINC05451993