MMsINC Database Search


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

MMsINC code: MMs00736930

Type: Neutral
Formula: C₁₈H₂₀BrNO₃

SMILES:

Brc1ccc(OCC(OCCN(Cc2ccccc2)C)=O)cc1

InChI:

InChI=1/C18H20BrNO3/c1-20(13-15-5-3-2-4-6-15)11-12-22-18(21)14-23-17-9-7-16(19)8-10-17/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5162 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -4.59961	SlogP: 3.7695	Reactive groups: 1

Topological Properties
Globularity: 0.0527744	Sterimol/B1: 2.2876	Sterimol/B2: 3.61556	Sterimol/B3: 4.66765
Sterimol/B4: 7.01958	Sterimol/L: 18.1944

Surface and Volume Properties
Accessible surface: 636.112	Positive charged surface: 367.28	Negative charged surface: 268.832	Volume: 333.125
Hydrophobic surface: 581.588	Hydrophilic surface: 54.524

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

MMs00736931
CHEMBRIDGE-ZINC02891978