MMsINC Database Search


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MMsINC code: MMs00703373

Type: Neutral
Formula: C₂₀H₁₆BrNO

SMILES:

Brc1ccc(\N=C\c2ccc(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C20H16BrNO/c21-18-8-10-19(11-9-18)22-14-16-6-12-20(13-7-16)23-15-17-4-2-1-3-5-17/h1-14H,15H2/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2461 kcal/mol

Physical Properties
Molecular Weight: 366.258 g/mol	logS: -6.21829	SlogP: 6.0451	Reactive groups: 0

Topological Properties
Globularity: 0.0287144	Sterimol/B1: 3.30145	Sterimol/B2: 3.47597	Sterimol/B3: 3.82974
Sterimol/B4: 4.00138	Sterimol/L: 21.8899

Surface and Volume Properties
Accessible surface: 626.175	Positive charged surface: 302.741	Negative charged surface: 323.434	Volume: 326.625
Hydrophobic surface: 600.353	Hydrophilic surface: 25.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.