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MMsINC code: MMs01948391

Type: Ionized
Formula: C₁₅H₁₉BrN₃O+

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.949 kcal/mol

Physical Properties
Molecular Weight: 337.241 g/mol	logS: -3.30778	SlogP: 1.291	Reactive groups: 0

Topological Properties
Globularity: 0.0872813	Sterimol/B1: 2.22851	Sterimol/B2: 3.51495	Sterimol/B3: 4.08762
Sterimol/B4: 6.81215	Sterimol/L: 16.8447

Surface and Volume Properties
Accessible surface: 551.16	Positive charged surface: 326.102	Negative charged surface: 219.379	Volume: 294.25
Hydrophobic surface: 449.151	Hydrophilic surface: 102.009

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

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Parent related molecule:

MMs01948390
IBS-ZINC05451650