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MMsINC code: MMs02921855

Type: Ionized
Formula: C₂₃H₂₅BrN₃O+

SMILES:

Brc1cc2c(nc(cc2C(=O)N2CC[NH+](CC2)C)-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C23H24BrN3O/c1-3-16-4-6-17(7-5-16)22-15-20(19-14-18(24)8-9-21(19)25-22)23(28)27-12-10-26(2)11-13-27/h4-9,14-15H,3,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1023 kcal/mol

Physical Properties
Molecular Weight: 439.377 g/mol	logS: -6.51061	SlogP: 3.19717	Reactive groups: 0

Topological Properties
Globularity: 0.0657618	Sterimol/B1: 2.65271	Sterimol/B2: 3.97286	Sterimol/B3: 4.46195
Sterimol/B4: 8.89803	Sterimol/L: 18.0323

Surface and Volume Properties
Accessible surface: 700.919	Positive charged surface: 433.852	Negative charged surface: 259.541	Volume: 403.75
Hydrophobic surface: 585.877	Hydrophilic surface: 115.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02921854
PUBCHEM-ZINC02773495