MMsINC Database Search


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MMsINC code: MMs00747550

Type: Neutral
Formula: C₂₀H₁₆BrNO

SMILES:

Brc1ccc(OCCn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C20H16BrNO/c21-15-9-11-16(12-10-15)23-14-13-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1864 kcal/mol

Physical Properties
Molecular Weight: 366.258 g/mol	logS: -6.35058	SlogP: 5.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0982158	Sterimol/B1: 2.93225	Sterimol/B2: 3.80822	Sterimol/B3: 4.17692
Sterimol/B4: 9.00056	Sterimol/L: 15.9709

Surface and Volume Properties
Accessible surface: 592.558	Positive charged surface: 269.656	Negative charged surface: 312.045	Volume: 322.625
Hydrophobic surface: 585.804	Hydrophilic surface: 6.754

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.