MMsINC Database Search


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MMsINC code: MMs00602563

Type: Neutral
Formula: C₁₆H₁₈BrNO₂

SMILES:

Brc1ccc(NCc2cc(OCC)c(OC)cc2)cc1

InChI:

InChI=1/C16H18BrNO2/c1-3-20-16-10-12(4-9-15(16)19-2)11-18-14-7-5-13(17)6-8-14/h4-10,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6696 kcal/mol

Physical Properties
Molecular Weight: 336.229 g/mol	logS: -4.4676	SlogP: 4.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0718206	Sterimol/B1: 2.47911	Sterimol/B2: 3.59756	Sterimol/B3: 3.72245
Sterimol/B4: 8.28814	Sterimol/L: 17.3291

Surface and Volume Properties
Accessible surface: 575.941	Positive charged surface: 347.932	Negative charged surface: 228.009	Volume: 295.875
Hydrophobic surface: 519.927	Hydrophilic surface: 56.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.