MMsINC Database Search


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MMsINC code: MMs00615311

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1cc(ccc1OC)\C=N/c1ccc(OCC)cc1

InChI:

InChI=1/C16H16BrNO2/c1-3-20-14-7-5-13(6-8-14)18-11-12-4-9-16(19-2)15(17)10-12/h4-11H,3H2,1-2H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.116 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.82798	SlogP: 4.607	Reactive groups: 0

Topological Properties
Globularity: 0.0999054	Sterimol/B1: 3.20993	Sterimol/B2: 3.22754	Sterimol/B3: 4.41694
Sterimol/B4: 7.34035	Sterimol/L: 14.1033

Surface and Volume Properties
Accessible surface: 521.556	Positive charged surface: 331.146	Negative charged surface: 190.41	Volume: 285.375
Hydrophobic surface: 451.752	Hydrophilic surface: 69.804

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.