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MMsINC code: MMs00539449

Type: Neutral
Formula: C₂₄H₂₂BrNO

SMILES:

Brc1ccc(cc1)COc1ccc(cc1CC=C)\C=N\Cc1ccccc1

InChI:

InChI=1/C24H22BrNO/c1-2-6-22-15-21(17-26-16-19-7-4-3-5-8-19)11-14-24(22)27-18-20-9-12-23(25)13-10-20/h2-5,7-15,17H,1,6,16,18H2/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9065 kcal/mol

Physical Properties
Molecular Weight: 420.35 g/mol	logS: -7.32049	SlogP: 6.90847	Reactive groups: 0

Topological Properties
Globularity: 0.0765868	Sterimol/B1: 2.20733	Sterimol/B2: 3.05918	Sterimol/B3: 5.07217
Sterimol/B4: 8.95871	Sterimol/L: 20.7039

Surface and Volume Properties
Accessible surface: 727.869	Positive charged surface: 385.322	Negative charged surface: 342.548	Volume: 396.5
Hydrophobic surface: 650.981	Hydrophilic surface: 76.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.