MMsINC Database Search


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

MMsINC code: MMs00646144

Type: Neutral
Formula: C₂₁H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H16BrNO2/c22-19-12-10-17(11-13-19)20(24)14-23-21(25)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-13H,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7365 kcal/mol

Physical Properties
Molecular Weight: 394.268 g/mol	logS: -7.14703	SlogP: 4.7288	Reactive groups: 0

Topological Properties
Globularity: 0.00136941	Sterimol/B1: 2.37421	Sterimol/B2: 2.37589	Sterimol/B3: 3.51439
Sterimol/B4: 5.26989	Sterimol/L: 22.2511

Surface and Volume Properties
Accessible surface: 629.886	Positive charged surface: 260.338	Negative charged surface: 358.477	Volume: 341
Hydrophobic surface: 552.54	Hydrophilic surface: 77.346

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.