MMsINC Database Search


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

MMsINC code: MMs01948034

Type: Ionized
Formula: C₁₇H₂₃BrN₃O+

SMILES:

Brc1cc2c([nH]c(C(=O)N(C)C3CC[NH+](CC3)C)c2C)cc1

InChI:

InChI=1/C17H22BrN3O/c1-11-14-10-12(18)4-5-15(14)19-16(11)17(22)21(3)13-6-8-20(2)9-7-13/h4-5,10,13,19H,6-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7459 kcal/mol

Physical Properties
Molecular Weight: 365.295 g/mol	logS: -3.54458	SlogP: 1.98792	Reactive groups: 0

Topological Properties
Globularity: 0.0423068	Sterimol/B1: 2.06404	Sterimol/B2: 2.72057	Sterimol/B3: 4.24462
Sterimol/B4: 6.41814	Sterimol/L: 18.3332

Surface and Volume Properties
Accessible surface: 577.792	Positive charged surface: 368.98	Negative charged surface: 203.732	Volume: 327.125
Hydrophobic surface: 479.465	Hydrophilic surface: 98.327

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:

MMs01948033
IBS-ZINC05451279