MMsINC Database Search


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MMsINC code: MMs00778123

Type: Neutral
Formula: C₁₉H₁₈BrNO₂

SMILES:

Brc1ccccc1OCCCCOc1c2ncccc2ccc1

InChI:

InChI=1/C19H18BrNO2/c20-16-9-1-2-10-17(16)22-13-3-4-14-23-18-11-5-7-15-8-6-12-21-19(15)18/h1-2,5-12H,3-4,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.43 kcal/mol

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

Topological Properties
Globularity: 0.00600375	Sterimol/B1: 2.37534	Sterimol/B2: 2.38086	Sterimol/B3: 3.44065
Sterimol/B4: 6.80712	Sterimol/L: 19.5313

Surface and Volume Properties
Accessible surface: 623.216	Positive charged surface: 351.088	Negative charged surface: 266.592	Volume: 328.375
Hydrophobic surface: 600.368	Hydrophilic surface: 22.848

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.