MMsINC Database Search


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

MMsINC code: MMs03277774

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCC

InChI:

InChI=1/C20H19BrN2O/c1-2-3-11-22-20(24)17-13-19(14-7-6-8-15(21)12-14)23-18-10-5-4-9-16(17)18/h4-10,12-13H,2-3,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8853 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -6.64932	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0107418	Sterimol/B1: 2.42722	Sterimol/B2: 2.60112	Sterimol/B3: 6.50003
Sterimol/B4: 8.27623	Sterimol/L: 16.01

Surface and Volume Properties
Accessible surface: 629.984	Positive charged surface: 329.629	Negative charged surface: 289.241	Volume: 341.625
Hydrophobic surface: 552.026	Hydrophilic surface: 77.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.