MMsINC Database Search


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MMsINC code: MMs01241635

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)CNC(=O)CC)cc1

InChI:

InChI=1/C18H17BrN2O3/c1-2-16(22)20-11-17(23)21-15-9-8-13(19)10-14(15)18(24)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1888 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -5.13187	SlogP: 3.1448	Reactive groups: 0

Topological Properties
Globularity: 0.0830269	Sterimol/B1: 3.94713	Sterimol/B2: 4.25689	Sterimol/B3: 5.95689
Sterimol/B4: 6.76032	Sterimol/L: 16.4388

Surface and Volume Properties
Accessible surface: 615.952	Positive charged surface: 314.293	Negative charged surface: 301.659	Volume: 328.25
Hydrophobic surface: 481.2	Hydrophilic surface: 134.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.