MMsINC Database Search


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MMsINC code: MMs00674585

Type: Neutral
Formula: C₂₀H₁₆BrNO₂

SMILES:

Brc1cc(NC(=O)c2cc(OCc3ccccc3)ccc2)ccc1

InChI:

InChI=1/C20H16BrNO2/c21-17-9-5-10-18(13-17)22-20(23)16-8-4-11-19(12-16)24-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8896 kcal/mol

Physical Properties
Molecular Weight: 382.257 g/mol	logS: -6.26354	SlogP: 5.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0336272	Sterimol/B1: 3.55129	Sterimol/B2: 3.86761	Sterimol/B3: 4.34075
Sterimol/B4: 6.95208	Sterimol/L: 19.0003

Surface and Volume Properties
Accessible surface: 627.004	Positive charged surface: 293.036	Negative charged surface: 333.968	Volume: 332.5
Hydrophobic surface: 579.841	Hydrophilic surface: 47.163

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: 1

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Ions/Tautomers related molecules: no related molecules available.