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MMsINC code: MMs02947125

Type: Ionized
Formula: C₂₂H₂₃BrN₃O+

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CC[NH+](CC1)C

InChI:

InChI=1/C22H22BrN3O/c1-26-11-9-17(10-12-26)24-22(27)19-14-21(15-5-4-6-16(23)13-15)25-20-8-3-2-7-18(19)20/h2-8,13-14,17H,9-12H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6336 kcal/mol

Physical Properties
Molecular Weight: 425.35 g/mol	logS: -6.031	SlogP: 3.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0510782	Sterimol/B1: 3.39926	Sterimol/B2: 3.72773	Sterimol/B3: 6.62508
Sterimol/B4: 8.20399	Sterimol/L: 16.8037

Surface and Volume Properties
Accessible surface: 677.4	Positive charged surface: 406.469	Negative charged surface: 261.169	Volume: 385.125
Hydrophobic surface: 581.786	Hydrophilic surface: 95.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02947124
PUBCHEM-ZINC02867596