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MMsINC code: MMs01948794

Type: Neutral
Formula: C₁₇H₂₂BrN₃O

SMILES:

Brc1cc2c([nH]c(C(=O)NCC3N(CCC3)CC)c2C)cc1

InChI:

InChI=1/C17H22BrN3O/c1-3-21-8-4-5-13(21)10-19-17(22)16-11(2)14-9-12(18)6-7-15(14)20-16/h6-7,9,13,20H,3-5,8,10H2,1-2H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3182 kcal/mol

Physical Properties
Molecular Weight: 364.287 g/mol	logS: -4.00217	SlogP: 3.45292	Reactive groups: 0

Topological Properties
Globularity: 0.0471347	Sterimol/B1: 2.54221	Sterimol/B2: 3.14099	Sterimol/B3: 4.68849
Sterimol/B4: 6.00998	Sterimol/L: 18.6795

Surface and Volume Properties
Accessible surface: 604.821	Positive charged surface: 356.156	Negative charged surface: 242.921	Volume: 323.375
Hydrophobic surface: 522.629	Hydrophilic surface: 82.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01948795
IBS-ZINC05452044