MMsINC Database Search


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

MMsINC code: MMs00746123

Type: Neutral
Formula: C₂₀H₂₀BrNO₃

SMILES:

Brc1cc(ccc1OCCOCCOc1c2ncccc2ccc1)C

InChI:

InChI=1/C20H20BrNO3/c1-15-7-8-18(17(21)14-15)24-12-10-23-11-13-25-19-6-2-4-16-5-3-9-22-20(16)19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.139 kcal/mol

Physical Properties
Molecular Weight: 402.288 g/mol	logS: -5.57547	SlogP: 4.78012	Reactive groups: 0

Topological Properties
Globularity: 0.111599	Sterimol/B1: 3.0467	Sterimol/B2: 4.2975	Sterimol/B3: 5.15938
Sterimol/B4: 7.69207	Sterimol/L: 17.1475

Surface and Volume Properties
Accessible surface: 673.391	Positive charged surface: 409.394	Negative charged surface: 259.205	Volume: 354.375
Hydrophobic surface: 647.886	Hydrophilic surface: 25.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.