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MMsINC code: MMs01622872

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H17BrN2O2/c1-12-2-8-15(9-3-12)20-16(21)10-11-19-17(22)13-4-6-14(18)7-5-13/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4483 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.97367	SlogP: 3.51612	Reactive groups: 0

Topological Properties
Globularity: 0.0102754	Sterimol/B1: 2.63253	Sterimol/B2: 2.71117	Sterimol/B3: 3.16887
Sterimol/B4: 4.6599	Sterimol/L: 21.1499

Surface and Volume Properties
Accessible surface: 606.913	Positive charged surface: 313.629	Negative charged surface: 293.284	Volume: 311.5
Hydrophobic surface: 520.482	Hydrophilic surface: 86.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.