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MMsINC code: MMs00822310

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₂

SMILES:

Brc1cc(N2C(=O)C(NC3CCCCC3)CC2=O)ccc1

InChI:

InChI=1/C16H19BrN2O2/c17-11-5-4-8-13(9-11)19-15(20)10-14(16(19)21)18-12-6-2-1-3-7-12/h4-5,8-9,12,14,18H,1-3,6-7,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2711 kcal/mol

Physical Properties
Molecular Weight: 351.244 g/mol	logS: -4.22752	SlogP: 3.0033	Reactive groups: 0

Topological Properties
Globularity: 0.0747433	Sterimol/B1: 2.48663	Sterimol/B2: 3.37527	Sterimol/B3: 4.12579
Sterimol/B4: 5.72847	Sterimol/L: 17.0815

Surface and Volume Properties
Accessible surface: 553.723	Positive charged surface: 304.642	Negative charged surface: 249.081	Volume: 298.25
Hydrophobic surface: 470.528	Hydrophilic surface: 83.195

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: no related molecules available.