MMsINC Database Search


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

MMsINC code: MMs00886976

Type: Neutral
Formula: C₂₀H₁₄BrClN₂O₃

SMILES:

Brc1oc(cc1)C(=O)N1CC(=O)Nc2c(cc(Cl)cc2)C1c1ccccc1

InChI:

InChI=1/C20H14BrClN2O3/c21-17-9-8-16(27-17)20(26)24-11-18(25)23-15-7-6-13(22)10-14(15)19(24)12-4-2-1-3-5-12/h1-10,19H,11H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.675 kcal/mol

Physical Properties
Molecular Weight: 445.7 g/mol	logS: -7.19926	SlogP: 4.9749	Reactive groups: 0

Topological Properties
Globularity: 0.50781	Sterimol/B1: 2.6059	Sterimol/B2: 3.84735	Sterimol/B3: 7.0121
Sterimol/B4: 8.54934	Sterimol/L: 13.1666

Surface and Volume Properties
Accessible surface: 578.567	Positive charged surface: 234.895	Negative charged surface: 343.672	Volume: 347.625
Hydrophobic surface: 479.805	Hydrophilic surface: 98.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.