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MMsINC code: MMs00275179

Type: Neutral
Formula: C₁₇H₂₀BrNO₂

SMILES:

Brc1cc(CNCCc2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C17H20BrNO2/c1-20-16-6-3-13(4-7-16)9-10-19-12-14-11-15(18)5-8-17(14)21-2/h3-8,11,19H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.896 kcal/mol

Physical Properties
Molecular Weight: 350.256 g/mol	logS: -4.1459	SlogP: 4.06497	Reactive groups: 0

Topological Properties
Globularity: 0.0271142	Sterimol/B1: 2.69311	Sterimol/B2: 3.70297	Sterimol/B3: 5.51645
Sterimol/B4: 5.65617	Sterimol/L: 18.3803

Surface and Volume Properties
Accessible surface: 608.648	Positive charged surface: 391.019	Negative charged surface: 217.629	Volume: 313.625
Hydrophobic surface: 575.096	Hydrophilic surface: 33.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00275180
ASINEX-ZINC02573301