MMsINC Database Search


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MMsINC code: MMs00639960

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(OCC(C)C)ccc1

InChI:

InChI=1/C17H19BrN2O2/c1-11(2)10-22-14-6-4-5-13(9-14)17(21)20-16-8-7-15(18)12(3)19-16/h4-9,11H,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0977 kcal/mol

Physical Properties
Molecular Weight: 363.255 g/mol	logS: -4.5929	SlogP: 4.43962	Reactive groups: 0

Topological Properties
Globularity: 0.0144986	Sterimol/B1: 1.969	Sterimol/B2: 2.71886	Sterimol/B3: 3.41646
Sterimol/B4: 7.88622	Sterimol/L: 19.572

Surface and Volume Properties
Accessible surface: 601.036	Positive charged surface: 335.215	Negative charged surface: 265.822	Volume: 317.75
Hydrophobic surface: 505.762	Hydrophilic surface: 95.274

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.