MMsINC Database Search


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MMsINC code: MMs00053495

Type: Neutral
Formula: C₂₄H₂₄BrNO

SMILES:

Brc1ccc(cc1)C(=O)\C=C\C=1c2c(CC=1N1CCCCCC1)cccc2

InChI:

InChI=1/C24H24BrNO/c25-20-11-9-18(10-12-20)24(27)14-13-22-21-8-4-3-7-19(21)17-23(22)26-15-5-1-2-6-16-26/h3-4,7-14H,1-2,5-6,15-17H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.499 kcal/mol

Physical Properties
Molecular Weight: 422.366 g/mol	logS: -6.67254	SlogP: 6.03137	Reactive groups: 1

Topological Properties
Globularity: 0.150974	Sterimol/B1: 3.21501	Sterimol/B2: 3.60059	Sterimol/B3: 4.77814
Sterimol/B4: 9.86707	Sterimol/L: 16.7478

Surface and Volume Properties
Accessible surface: 654.818	Positive charged surface: 361.58	Negative charged surface: 293.238	Volume: 388.625
Hydrophobic surface: 615.646	Hydrophilic surface: 39.172

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