MMsINC Database Search


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MMsINC code: MMs00745149

Type: Neutral
Formula: C₁₉H₁₈BrNO₂

SMILES:

Brc1ccc(OCCCCOc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C19H18BrNO2/c20-16-8-10-17(11-9-16)22-13-1-2-14-23-18-7-3-5-15-6-4-12-21-19(15)18/h3-12H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6191 kcal/mol

Physical Properties
Molecular Weight: 372.262 g/mol	logS: -5.36245	SlogP: 5.2353	Reactive groups: 0

Topological Properties
Globularity: 0.00592423	Sterimol/B1: 2.37463	Sterimol/B2: 2.37686	Sterimol/B3: 2.56159
Sterimol/B4: 7.42575	Sterimol/L: 20.9608

Surface and Volume Properties
Accessible surface: 624.112	Positive charged surface: 350.121	Negative charged surface: 268.455	Volume: 327.75
Hydrophobic surface: 596.012	Hydrophilic surface: 28.1

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.