MMsINC Database Search


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

MMsINC code: MMs00509965

Type: Neutral
Formula: C₁₈H₁₃BrN₂O

SMILES:

Brc1ccc(cc1)C1CC(=O)Nc2c1c1c(nccc1)cc2

InChI:

InChI=1/C18H13BrN2O/c19-12-5-3-11(4-6-12)14-10-17(22)21-16-8-7-15-13(18(14)16)2-1-9-20-15/h1-9,14H,10H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0427 kcal/mol

Physical Properties
Molecular Weight: 353.219 g/mol	logS: -4.97415	SlogP: 4.4714	Reactive groups: 0

Topological Properties
Globularity: 0.261264	Sterimol/B1: 2.56861	Sterimol/B2: 3.85228	Sterimol/B3: 5.04514
Sterimol/B4: 7.19996	Sterimol/L: 13.2322

Surface and Volume Properties
Accessible surface: 519.425	Positive charged surface: 248.57	Negative charged surface: 266.42	Volume: 291.875
Hydrophobic surface: 435.597	Hydrophilic surface: 83.828

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.