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MMsINC code: MMs03041350

Type: Neutral
Formula: C₂₂H₂₇BrN₂

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.323 kcal/mol

Physical Properties
Molecular Weight: 399.376 g/mol	logS: -7.30986	SlogP: 6.22134	Reactive groups: 0

Topological Properties
Globularity: 0.0722712	Sterimol/B1: 2.76793	Sterimol/B2: 5.43964	Sterimol/B3: 5.99979
Sterimol/B4: 7.01905	Sterimol/L: 17.6726

Surface and Volume Properties
Accessible surface: 691.302	Positive charged surface: 424.757	Negative charged surface: 261.634	Volume: 380.375
Hydrophobic surface: 578.255	Hydrophilic surface: 113.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03041351
PUBCHEM-ZINC03685975