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MMsINC code: MMs00662664

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)c2ccc(NC(=O)CCC)cc2)cc1

InChI:

InChI=1/C17H17BrN2O2/c1-2-3-16(21)19-14-8-4-12(5-9-14)17(22)20-15-10-6-13(18)7-11-15/h4-11H,2-3H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1533 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -5.3717	SlogP: 4.44	Reactive groups: 0

Topological Properties
Globularity: 0.0109346	Sterimol/B1: 2.6617	Sterimol/B2: 2.76318	Sterimol/B3: 3.10869
Sterimol/B4: 5.63178	Sterimol/L: 20.8267

Surface and Volume Properties
Accessible surface: 598.726	Positive charged surface: 314.984	Negative charged surface: 283.742	Volume: 312.5
Hydrophobic surface: 494.402	Hydrophilic surface: 104.324

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.