MMsINC Database Search


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MMsINC code: MMs02209584

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc(OCCCCC)cc1

InChI:

InChI=1/C17H19BrN2O2/c1-2-3-4-11-22-15-8-5-13(6-9-15)17(21)20-16-10-7-14(18)12-19-16/h5-10,12H,2-4,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8243 kcal/mol

Physical Properties
Molecular Weight: 363.255 g/mol	logS: -5.10818	SlogP: 4.6654	Reactive groups: 0

Topological Properties
Globularity: 0.00709391	Sterimol/B1: 2.4148	Sterimol/B2: 2.42725	Sterimol/B3: 2.8822
Sterimol/B4: 6.45971	Sterimol/L: 22.2246

Surface and Volume Properties
Accessible surface: 623.912	Positive charged surface: 365.367	Negative charged surface: 258.545	Volume: 318
Hydrophobic surface: 539.587	Hydrophilic surface: 84.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.