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MMsINC code: MMs00142803

Type: Neutral
Formula: C₁₉H₂₀Br₂N₂O₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCOCC1

InChI:

InChI=1/C19H20Br2N2O2/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)23(18)12-15(24)11-22-5-7-25-8-6-22/h1-4,9-10,15,24H,5-8,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8085 kcal/mol

Physical Properties
Molecular Weight: 468.189 g/mol	logS: -5.58308	SlogP: 4.279	Reactive groups: 0

Topological Properties
Globularity: 0.0861465	Sterimol/B1: 2.67873	Sterimol/B2: 3.74607	Sterimol/B3: 3.82285
Sterimol/B4: 10.2338	Sterimol/L: 16.0347

Surface and Volume Properties
Accessible surface: 639.222	Positive charged surface: 322.129	Negative charged surface: 305.368	Volume: 366.5
Hydrophobic surface: 596.9	Hydrophilic surface: 42.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00142804
ASINEX-ZINC00626514