MMsINC Database Search


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MMsINC code: MMs00717088

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1cc(\N=C\c2ccc(OCc3ccccc3)cc2)ccc1C

InChI:

InChI=1/C21H18BrNO/c1-16-7-10-19(13-21(16)22)23-14-17-8-11-20(12-9-17)24-15-18-5-3-2-4-6-18/h2-14H,15H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8765 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -6.37876	SlogP: 6.35352	Reactive groups: 0

Topological Properties
Globularity: 0.0245649	Sterimol/B1: 3.34515	Sterimol/B2: 3.37967	Sterimol/B3: 3.6118
Sterimol/B4: 4.92362	Sterimol/L: 21.3118

Surface and Volume Properties
Accessible surface: 651.162	Positive charged surface: 329.438	Negative charged surface: 321.724	Volume: 342.125
Hydrophobic surface: 624.961	Hydrophilic surface: 26.201

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.