MMsINC Database Search


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MMsINC code: MMs00745849

Type: Neutral
Formula: C₁₈H₁₆BrNO₂

SMILES:

Brc1ccc(OCCCOc2c3ncccc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5723 kcal/mol

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

Topological Properties
Globularity: 0.00549804	Sterimol/B1: 2.37461	Sterimol/B2: 2.37659	Sterimol/B3: 2.55962
Sterimol/B4: 7.2306	Sterimol/L: 19.9068

Surface and Volume Properties
Accessible surface: 596.151	Positive charged surface: 323.527	Negative charged surface: 267.088	Volume: 311
Hydrophobic surface: 567.511	Hydrophilic surface: 28.64

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.