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MMsINC code: MMs03042611

Type: Ionized
Formula: C₂₁H₂₆BrN₂O+

SMILES:

Brc1cc(-c2[nH]c3c(c2CCCC[NH3+])c(cc(c3)C)C)c(OC)cc1

InChI:

InChI=1/C21H25BrN2O/c1-13-10-14(2)20-16(6-4-5-9-23)21(24-18(20)11-13)17-12-15(22)7-8-19(17)25-3/h7-8,10-12,24H,4-6,9,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2937 kcal/mol

Physical Properties
Molecular Weight: 402.356 g/mol	logS: -6.26411	SlogP: 4.78741	Reactive groups: 0

Topological Properties
Globularity: 0.200655	Sterimol/B1: 5.40013	Sterimol/B2: 5.74687	Sterimol/B3: 6.00357
Sterimol/B4: 6.18733	Sterimol/L: 14.305

Surface and Volume Properties
Accessible surface: 672.843	Positive charged surface: 444.891	Negative charged surface: 223.925	Volume: 376.375
Hydrophobic surface: 567.521	Hydrophilic surface: 105.322

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03042610
PUBCHEM-ZINC03688255