MMsINC Database Search


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

MMsINC code: MMs00639979

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O₂

SMILES:

Brc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c(Cl)cc1

InChI:

InChI=1/C17H16BrClN2O2/c1-10(2)16(22)20-12-4-6-13(7-5-12)21-17(23)14-9-11(18)3-8-15(14)19/h3-10H,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5184 kcal/mol

Physical Properties
Molecular Weight: 395.684 g/mol	logS: -5.79254	SlogP: 4.9493	Reactive groups: 0

Topological Properties
Globularity: 0.0295	Sterimol/B1: 2.18376	Sterimol/B2: 4.72254	Sterimol/B3: 4.7305
Sterimol/B4: 4.90676	Sterimol/L: 18.538

Surface and Volume Properties
Accessible surface: 607.578	Positive charged surface: 285.1	Negative charged surface: 322.479	Volume: 323.25
Hydrophobic surface: 505.011	Hydrophilic surface: 102.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.