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MMsINC code: MMs03066413

Type: Ionized
Formula: C₂₂H₂₈BrN₂O+

SMILES:

Brc1cc(-c2[nH]c3c(cccc3C(C)C)c2CCCC[NH3+])c(OC)cc1

InChI:

InChI=1/C22H27BrN2O/c1-14(2)16-8-6-9-18-17(7-4-5-12-24)22(25-21(16)18)19-13-15(23)10-11-20(19)26-3/h6,8-11,13-14,25H,4-5,7,12,24H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6973 kcal/mol

Physical Properties
Molecular Weight: 416.383 g/mol	logS: -6.50718	SlogP: 5.29397	Reactive groups: 0

Topological Properties
Globularity: 0.177328	Sterimol/B1: 4.51607	Sterimol/B2: 4.62006	Sterimol/B3: 6.91117
Sterimol/B4: 7.14527	Sterimol/L: 15.7251

Surface and Volume Properties
Accessible surface: 708.612	Positive charged surface: 480.766	Negative charged surface: 222.845	Volume: 393.75
Hydrophobic surface: 576.02	Hydrophilic surface: 132.592

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

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Parent related molecule:

MMs03066412
PUBCHEM-ZINC03740619