MMsINC Database Search


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MMsINC code: MMs01523867

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C

InChI:

InChI=1/C19H17BrN2O3/c1-12-3-7-14(8-4-12)19(2)17(24)22(18(25)21-19)11-16(23)13-5-9-15(20)10-6-13/h3-10H,11H2,1-2H3,(H,21,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3128 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.79316	SlogP: 3.71892	Reactive groups: 0

Topological Properties
Globularity: 0.0711077	Sterimol/B1: 2.28298	Sterimol/B2: 3.64325	Sterimol/B3: 4.08378
Sterimol/B4: 8.14975	Sterimol/L: 17.9097

Surface and Volume Properties
Accessible surface: 609.135	Positive charged surface: 286.874	Negative charged surface: 322.261	Volume: 336.5
Hydrophobic surface: 483.907	Hydrophilic surface: 125.228

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.