MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00787194

Type: Neutral
Formula: C₂₂H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)\C=C(/C(=O)c1ccccc1)\c1oc2c(n1)cccc2

InChI:

InChI=1/C22H14BrNO2/c23-17-12-10-15(11-13-17)14-18(21(25)16-6-2-1-3-7-16)22-24-19-8-4-5-9-20(19)26-22/h1-14H/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.581 kcal/mol

Physical Properties
Molecular Weight: 404.263 g/mol	logS: -7.29322	SlogP: 6.0138	Reactive groups: 1

Topological Properties
Globularity: 0.150473	Sterimol/B1: 2.86388	Sterimol/B2: 5.36022	Sterimol/B3: 5.88927
Sterimol/B4: 6.36148	Sterimol/L: 16.126

Surface and Volume Properties
Accessible surface: 613.115	Positive charged surface: 268.928	Negative charged surface: 344.187	Volume: 345.25
Hydrophobic surface: 564.354	Hydrophilic surface: 48.761

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.