MMsINC Database Search


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MMsINC code: MMs00646276

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C17H17BrN2O2/c18-16-4-2-1-3-15(16)17(21)19-13-5-7-14(8-6-13)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.868 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.66415	SlogP: 3.538	Reactive groups: 0

Topological Properties
Globularity: 0.0267662	Sterimol/B1: 2.68257	Sterimol/B2: 2.70066	Sterimol/B3: 4.03101
Sterimol/B4: 6.12462	Sterimol/L: 17.5689

Surface and Volume Properties
Accessible surface: 553.284	Positive charged surface: 327.723	Negative charged surface: 225.561	Volume: 303.25
Hydrophobic surface: 504.15	Hydrophilic surface: 49.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.