MMsINC Database Search


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

MMsINC code: MMs00676093

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)CN(C)C)cc1

InChI:

InChI=1/C17H16BrClN2O2/c1-21(2)10-16(22)20-15-8-7-11(18)9-13(15)17(23)12-5-3-4-6-14(12)19/h3-9H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.509 kcal/mol

Physical Properties
Molecular Weight: 395.684 g/mol	logS: -5.38235	SlogP: 3.8336	Reactive groups: 0

Topological Properties
Globularity: 0.129349	Sterimol/B1: 4.18932	Sterimol/B2: 4.70094	Sterimol/B3: 6.37391
Sterimol/B4: 6.68538	Sterimol/L: 12.6756

Surface and Volume Properties
Accessible surface: 586.79	Positive charged surface: 305.093	Negative charged surface: 281.697	Volume: 325.625
Hydrophobic surface: 536.859	Hydrophilic surface: 49.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.