MMsINC Database Search


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MMsINC code: MMs00747095

Type: Neutral
Formula: C₁₉H₁₈BrNO₂

SMILES:

Brc1cc(ccc1OCCCOc1c2ncccc2ccc1)C

InChI:

InChI=1/C19H18BrNO2/c1-14-8-9-17(16(20)13-14)22-11-4-12-23-18-7-2-5-15-6-3-10-21-19(15)18/h2-3,5-10,13H,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1891 kcal/mol

Physical Properties
Molecular Weight: 372.262 g/mol	logS: -5.6346	SlogP: 5.15362	Reactive groups: 0

Topological Properties
Globularity: 0.005897	Sterimol/B1: 2.37183	Sterimol/B2: 2.51155	Sterimol/B3: 4.27957
Sterimol/B4: 6.37518	Sterimol/L: 19.5697

Surface and Volume Properties
Accessible surface: 623.629	Positive charged surface: 353.465	Negative charged surface: 264.846	Volume: 326.375
Hydrophobic surface: 598.909	Hydrophilic surface: 24.72

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.