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MMsINC code: MMs02947093

Type: Ionized
Formula: C₂₂H₂₃BrN₃O+

SMILES:

Brc1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C22H22BrN3O/c1-15-6-7-20-18(12-15)19(22(27)26-10-8-25(2)9-11-26)14-21(24-20)16-4-3-5-17(23)13-16/h3-7,12-14H,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6804 kcal/mol

Physical Properties
Molecular Weight: 425.35 g/mol	logS: -5.99539	SlogP: 2.94322	Reactive groups: 0

Topological Properties
Globularity: 0.0962674	Sterimol/B1: 2.5409	Sterimol/B2: 3.91499	Sterimol/B3: 4.50319
Sterimol/B4: 11.4807	Sterimol/L: 15.9913

Surface and Volume Properties
Accessible surface: 664.723	Positive charged surface: 398.749	Negative charged surface: 257.397	Volume: 384.25
Hydrophobic surface: 575.241	Hydrophilic surface: 89.482

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:

MMs02947092
PUBCHEM-ZINC02867544