MMsINC Database Search


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MMsINC code: MMs00747176

Type: Neutral
Formula: C₁₉H₁₈BrNO₃

SMILES:

Brc1ccccc1OCCOCCOc1c2ncccc2ccc1

InChI:

InChI=1/C19H18BrNO3/c20-16-7-1-2-8-17(16)23-13-11-22-12-14-24-18-9-3-5-15-6-4-10-21-19(15)18/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.624 kcal/mol

Physical Properties
Molecular Weight: 388.261 g/mol	logS: -5.10155	SlogP: 4.4717	Reactive groups: 0

Topological Properties
Globularity: 0.129346	Sterimol/B1: 3.19477	Sterimol/B2: 3.89387	Sterimol/B3: 5.3201
Sterimol/B4: 7.16209	Sterimol/L: 16.2224

Surface and Volume Properties
Accessible surface: 646.316	Positive charged surface: 386.493	Negative charged surface: 254.146	Volume: 334.5
Hydrophobic surface: 618.52	Hydrophilic surface: 27.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.