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MMsINC code: MMs00796770

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H17BrN2O2/c1-2-12-3-9-15(10-4-12)20-16(21)11-19-17(22)13-5-7-14(18)8-6-13/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.583 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -5.60697	SlogP: 3.37997	Reactive groups: 0

Topological Properties
Globularity: 0.016932	Sterimol/B1: 2.37059	Sterimol/B2: 3.68768	Sterimol/B3: 4.01811
Sterimol/B4: 4.99169	Sterimol/L: 19.8829

Surface and Volume Properties
Accessible surface: 596.495	Positive charged surface: 308.692	Negative charged surface: 287.803	Volume: 308.875
Hydrophobic surface: 482.14	Hydrophilic surface: 114.355

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.