MMsINC Database Search


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MMsINC code: MMs00604820

Type: Neutral
Formula: C₁₇H₁₇BrN₂O

SMILES:

Brc1ccc(nc1)NC(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H17BrN2O/c1-12(2)14-6-3-13(4-7-14)5-10-17(21)20-16-9-8-15(18)11-19-16/h3-12H,1-2H3,(H,19,20,21)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3688 kcal/mol

Physical Properties
Molecular Weight: 345.24 g/mol	logS: -5.50856	SlogP: 4.6194	Reactive groups: 0

Topological Properties
Globularity: 0.0205733	Sterimol/B1: 2.37904	Sterimol/B2: 3.22472	Sterimol/B3: 4.86831
Sterimol/B4: 5.17057	Sterimol/L: 19.8351

Surface and Volume Properties
Accessible surface: 578.465	Positive charged surface: 303.075	Negative charged surface: 275.389	Volume: 304.875
Hydrophobic surface: 477.5	Hydrophilic surface: 100.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.