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MMsINC code: MMs02886912

Type: Ionized
Formula: C₂₄H₂₅BrNO+

SMILES:

Br\C(=C(\c1ccc(OCC[NH+](C)C)cc1)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C24H24BrNO/c1-26(2)17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3/p+1/b24-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.798 kcal/mol

Physical Properties
Molecular Weight: 423.374 g/mol	logS: -6.49261	SlogP: 4.33869	Reactive groups: 0

Topological Properties
Globularity: 0.0777938	Sterimol/B1: 3.75194	Sterimol/B2: 3.99931	Sterimol/B3: 4.43008
Sterimol/B4: 7.02892	Sterimol/L: 19.3798

Surface and Volume Properties
Accessible surface: 689.967	Positive charged surface: 452.505	Negative charged surface: 237.462	Volume: 407.375
Hydrophobic surface: 634.074	Hydrophilic surface: 55.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02886911
PUBCHEM-ZINC02389546