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MMsINC code: MMs03095310

Type: Ionized
Formula: C₂₂H₂₃BrN₃O₂+

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C22H22BrN3O2/c23-17-5-3-4-16(14-17)21-15-19(18-6-1-2-7-20(18)25-21)22(27)24-8-9-26-10-12-28-13-11-26/h1-7,14-15H,8-13H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.33 kcal/mol

Physical Properties
Molecular Weight: 441.349 g/mol	logS: -5.7701	SlogP: 2.3092	Reactive groups: 0

Topological Properties
Globularity: 0.0567696	Sterimol/B1: 2.46447	Sterimol/B2: 3.63548	Sterimol/B3: 4.07304
Sterimol/B4: 12.1527	Sterimol/L: 17.3156

Surface and Volume Properties
Accessible surface: 696.213	Positive charged surface: 422.728	Negative charged surface: 264.504	Volume: 394.25
Hydrophobic surface: 605.868	Hydrophilic surface: 90.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03095309
PUBCHEM-ZINC04164036