MMsINC Database Search


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MMsINC code: MMs00747074

Type: Neutral
Formula: C₂₂H₁₈BrNO₂

SMILES:

Brc1cc(NC(=O)\C(=C\c2ccc(OC)cc2)\c2ccccc2)ccc1

InChI:

InChI=1/C22H18BrNO2/c1-26-20-12-10-16(11-13-20)14-21(17-6-3-2-4-7-17)22(25)24-19-9-5-8-18(23)15-19/h2-15H,1H3,(H,24,25)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.972 kcal/mol

Physical Properties
Molecular Weight: 408.295 g/mol	logS: -6.77895	SlogP: 5.637	Reactive groups: 0

Topological Properties
Globularity: 0.0545306	Sterimol/B1: 3.44629	Sterimol/B2: 3.84314	Sterimol/B3: 4.4207
Sterimol/B4: 7.0576	Sterimol/L: 18.7198

Surface and Volume Properties
Accessible surface: 636.536	Positive charged surface: 341.127	Negative charged surface: 295.408	Volume: 358.5
Hydrophobic surface: 595.326	Hydrophilic surface: 41.21

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.