MMsINC Database Search


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MMsINC code: MMs00745446

Type: Neutral
Formula: C₁₈H₁₆BrNO₂

SMILES:

Brc1ccccc1OCCCOc1c2ncccc2ccc1

InChI:

InChI=1/C18H16BrNO2/c19-15-8-1-2-9-16(15)21-12-5-13-22-17-10-3-6-14-7-4-11-20-18(14)17/h1-4,6-11H,5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7163 kcal/mol

Physical Properties
Molecular Weight: 358.235 g/mol	logS: -5.16068	SlogP: 4.8452	Reactive groups: 0

Topological Properties
Globularity: 0.00558892	Sterimol/B1: 2.36889	Sterimol/B2: 2.38675	Sterimol/B3: 3.6099
Sterimol/B4: 6.7769	Sterimol/L: 18.4419

Surface and Volume Properties
Accessible surface: 593.708	Positive charged surface: 323.709	Negative charged surface: 264.464	Volume: 308
Hydrophobic surface: 570.556	Hydrophilic surface: 23.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.