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MMsINC code: MMs03041351

Type: Ionized
Formula: C₂₂H₂₈BrN₂+

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]

InChI:

InChI=1/C22H27BrN2/c1-2-3-7-16-11-12-21-20(14-16)19(10-4-5-13-24)22(25-21)17-8-6-9-18(23)15-17/h6,8-9,11-12,14-15,25H,2-5,7,10,13,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4026 kcal/mol

Physical Properties
Molecular Weight: 400.384 g/mol	logS: -7.28547	SlogP: 5.50454	Reactive groups: 0

Topological Properties
Globularity: 0.0734506	Sterimol/B1: 2.93155	Sterimol/B2: 5.47078	Sterimol/B3: 5.69164
Sterimol/B4: 7.16398	Sterimol/L: 17.9118

Surface and Volume Properties
Accessible surface: 701.31	Positive charged surface: 456.938	Negative charged surface: 240.32	Volume: 385.875
Hydrophobic surface: 578.138	Hydrophilic surface: 123.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03041350
PUBCHEM-ZINC03685975