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MMsINC code: MMs00369247

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₃

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)CCN2CCOCC2)cc1

InChI:

InChI=1/C20H21BrN2O3/c21-16-6-7-18(17(14-16)20(25)15-4-2-1-3-5-15)22-19(24)8-9-23-10-12-26-13-11-23/h1-7,14H,8-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.032 kcal/mol

Physical Properties
Molecular Weight: 417.303 g/mol	logS: -4.82146	SlogP: 3.3409	Reactive groups: 0

Topological Properties
Globularity: 0.103385	Sterimol/B1: 2.66871	Sterimol/B2: 3.00548	Sterimol/B3: 5.22172
Sterimol/B4: 9.72635	Sterimol/L: 16.619

Surface and Volume Properties
Accessible surface: 642.611	Positive charged surface: 379.047	Negative charged surface: 263.564	Volume: 361.375
Hydrophobic surface: 568.414	Hydrophilic surface: 74.197

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00369248
ASINEX-ZINC04748869