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MMsINC code: MMs00887747

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃

SMILES:

Brc1ccccc1CN1CCN(CC1)C(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C20H23BrN2O3/c1-25-17-6-8-18(9-7-17)26-15-20(24)23-12-10-22(11-13-23)14-16-4-2-3-5-19(16)21/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.61 kcal/mol

Physical Properties
Molecular Weight: 419.319 g/mol	logS: -4.45724	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0373412	Sterimol/B1: 2.7125	Sterimol/B2: 3.5795	Sterimol/B3: 3.80906
Sterimol/B4: 8.09077	Sterimol/L: 17.9154

Surface and Volume Properties
Accessible surface: 652.514	Positive charged surface: 417.936	Negative charged surface: 234.578	Volume: 368.375
Hydrophobic surface: 593.766	Hydrophilic surface: 58.748

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

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Ions/Tautomers related molecules

MMs00887748
CHEMDIV-ZINC02765231