MMsINC Database Search


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MMsINC code: MMs03066835

Type: Ionized
Formula: C₂₂H₂₈BrN₂O+

SMILES:

Brc1cc2c([nH]c(-c3ccc(OCCCC)cc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C22H27BrN2O/c1-2-3-14-26-18-10-7-16(8-11-18)22-19(6-4-5-13-24)20-15-17(23)9-12-21(20)25-22/h7-12,15,25H,2-6,13-14,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5935 kcal/mol

Physical Properties
Molecular Weight: 416.383 g/mol	logS: -6.36047	SlogP: 5.34087	Reactive groups: 0

Topological Properties
Globularity: 0.0519363	Sterimol/B1: 3.2117	Sterimol/B2: 4.31255	Sterimol/B3: 5.61419
Sterimol/B4: 7.72	Sterimol/L: 21.0399

Surface and Volume Properties
Accessible surface: 723.744	Positive charged surface: 480.903	Negative charged surface: 238.505	Volume: 392.875
Hydrophobic surface: 594.052	Hydrophilic surface: 129.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03066834
PUBCHEM-ZINC03741315