MMsINC Database Search


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

MMsINC code: MMs02763589

Type: Neutral
Formula: C₂₁H₁₉BrN₂O₂

SMILES:

Brc1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)N1CCOCC1

InChI:

InChI=1/C21H19BrN2O2/c1-14-5-6-19-17(11-14)18(21(25)24-7-9-26-10-8-24)13-20(23-19)15-3-2-4-16(22)12-15/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.832 kcal/mol

Physical Properties
Molecular Weight: 411.299 g/mol	logS: -6.26453	SlogP: 4.44512	Reactive groups: 0

Topological Properties
Globularity: 0.0779035	Sterimol/B1: 3.00153	Sterimol/B2: 3.6931	Sterimol/B3: 3.99028
Sterimol/B4: 9.40079	Sterimol/L: 14.4913

Surface and Volume Properties
Accessible surface: 618.514	Positive charged surface: 343.994	Negative charged surface: 266.136	Volume: 353.125
Hydrophobic surface: 561.463	Hydrophilic surface: 57.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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.