MMsINC Database Search


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MMsINC code: MMs00111169

Type: Neutral
Formula: C₁₆H₁₈BrNO₂

SMILES:

Brc1cc(C)c(NCc2cc(OC)c(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5192 kcal/mol

Physical Properties
Molecular Weight: 336.229 g/mol	logS: -4.30086	SlogP: 4.65322	Reactive groups: 0

Topological Properties
Globularity: 0.123429	Sterimol/B1: 2.27981	Sterimol/B2: 3.21704	Sterimol/B3: 6.21095
Sterimol/B4: 6.24092	Sterimol/L: 17.5732

Surface and Volume Properties
Accessible surface: 566.239	Positive charged surface: 349.918	Negative charged surface: 216.321	Volume: 296.125
Hydrophobic surface: 539.975	Hydrophilic surface: 26.264

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.