MMsINC Database Search


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

MMsINC code: MMs00704559

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O

SMILES:

Brc1ccccc1C(=O)NCCc1c2cc(Cl)ccc2[nH]c1

InChI:

InChI=1/C17H14BrClN2O/c18-15-4-2-1-3-13(15)17(22)20-8-7-11-10-21-16-6-5-12(19)9-14(11)16/h1-6,9-10,21H,7-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1236 kcal/mol

Physical Properties
Molecular Weight: 377.669 g/mol	logS: -5.47496	SlogP: 4.55627	Reactive groups: 0

Topological Properties
Globularity: 0.0664042	Sterimol/B1: 2.49845	Sterimol/B2: 4.50693	Sterimol/B3: 5.98506
Sterimol/B4: 6.54691	Sterimol/L: 16.9069

Surface and Volume Properties
Accessible surface: 582.651	Positive charged surface: 259.702	Negative charged surface: 318.379	Volume: 308.625
Hydrophobic surface: 506.84	Hydrophilic surface: 75.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.