MMsINC Database Search


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MMsINC code: MMs02611193

Type: Neutral
Formula: C₁₉H₁₆BrNO₂

SMILES:

Brc1ccccc1COc1nc(ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H16BrNO2/c1-22-16-11-9-14(10-12-16)18-7-4-8-19(21-18)23-13-15-5-2-3-6-17(15)20/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3788 kcal/mol

Physical Properties
Molecular Weight: 370.246 g/mol	logS: -5.79223	SlogP: 5.3651	Reactive groups: 0

Topological Properties
Globularity: 0.00427759	Sterimol/B1: 2.37487	Sterimol/B2: 2.37718	Sterimol/B3: 3.80243
Sterimol/B4: 7.82396	Sterimol/L: 18.161

Surface and Volume Properties
Accessible surface: 595.198	Positive charged surface: 309.364	Negative charged surface: 279.869	Volume: 323
Hydrophobic surface: 558.641	Hydrophilic surface: 36.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.