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MMsINC code: MMs02999520

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₃

SMILES:

Brc1cc2c(OCC(CO)C2N(C(=O)Nc2ccccc2)C)cc1

InChI:

InChI=1/C18H19BrN2O3/c1-21(18(23)20-14-5-3-2-4-6-14)17-12(10-22)11-24-16-8-7-13(19)9-15(16)17/h2-9,12,17,22H,10-11H2,1H3,(H,20,23)/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3291 kcal/mol

Physical Properties
Molecular Weight: 391.265 g/mol	logS: -4.2535	SlogP: 3.7505	Reactive groups: 0

Topological Properties
Globularity: 0.11114	Sterimol/B1: 2.11523	Sterimol/B2: 4.95216	Sterimol/B3: 5.52371
Sterimol/B4: 7.52252	Sterimol/L: 15.3643

Surface and Volume Properties
Accessible surface: 582.469	Positive charged surface: 320.498	Negative charged surface: 261.97	Volume: 327
Hydrophobic surface: 501.909	Hydrophilic surface: 80.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.