MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00529272

Type: Neutral
Formula: C₂₃H₁₈BrNO

SMILES:

Brc1cc(-c2nc3c(c4c2CCCC4)c2c(cc3)cccc2)c(O)cc1

InChI:

InChI=1/C23H18BrNO/c24-15-10-12-21(26)19(13-15)23-18-8-4-3-7-17(18)22-16-6-2-1-5-14(16)9-11-20(22)25-23/h1-2,5-6,9-13,26H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.518 kcal/mol

Physical Properties
Molecular Weight: 404.307 g/mol	logS: -8.53771	SlogP: 6.40184	Reactive groups: 0

Topological Properties
Globularity: 0.0580563	Sterimol/B1: 3.50378	Sterimol/B2: 4.36551	Sterimol/B3: 4.73298
Sterimol/B4: 6.17416	Sterimol/L: 16.3976

Surface and Volume Properties
Accessible surface: 590.924	Positive charged surface: 294.463	Negative charged surface: 280.019	Volume: 351.875
Hydrophobic surface: 538.351	Hydrophilic surface: 52.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.