MMsINC Database Search


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MMsINC code: MMs02994765

Type: Neutral
Formula: C₂₀H₁₅BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(n2)cccc3)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H15BrN2O/c21-15-10-11-19(24-13-14-6-2-1-3-7-14)16(12-15)20-22-17-8-4-5-9-18(17)23-20/h1-12H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9252 kcal/mol

Physical Properties
Molecular Weight: 379.257 g/mol	logS: -7.39891	SlogP: 5.8378	Reactive groups: 0

Topological Properties
Globularity: 0.0678176	Sterimol/B1: 3.61705	Sterimol/B2: 3.61999	Sterimol/B3: 4.04328
Sterimol/B4: 10.3336	Sterimol/L: 13.4597

Surface and Volume Properties
Accessible surface: 598.912	Positive charged surface: 295.599	Negative charged surface: 303.313	Volume: 326.5
Hydrophobic surface: 565.898	Hydrophilic surface: 33.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.