MMsINC Database Search


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MMsINC code: MMs00747419

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1ccccc1OCCOCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H20BrNO2/c23-19-9-3-6-12-22(19)26-16-15-25-14-13-24-20-10-4-1-7-17(20)18-8-2-5-11-21(18)24/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4585 kcal/mol

Physical Properties
Molecular Weight: 410.311 g/mol	logS: -6.49322	SlogP: 5.919	Reactive groups: 0

Topological Properties
Globularity: 0.031545	Sterimol/B1: 2.72311	Sterimol/B2: 3.24358	Sterimol/B3: 3.31684
Sterimol/B4: 9.06439	Sterimol/L: 18.5181

Surface and Volume Properties
Accessible surface: 671.875	Positive charged surface: 355.295	Negative charged surface: 305.723	Volume: 365
Hydrophobic surface: 667.235	Hydrophilic surface: 4.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.