MMsINC Database Search


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MMsINC code: MMs00859539

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C19H17BrN2O3/c1-11(2)16(17(23)21-15-10-6-5-9-14(15)20)22-18(24)12-7-3-4-8-13(12)19(22)25/h3-11,16H,1-2H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3556 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.7523	SlogP: 3.7084	Reactive groups: 0

Topological Properties
Globularity: 0.108657	Sterimol/B1: 2.23942	Sterimol/B2: 3.04678	Sterimol/B3: 4.98147
Sterimol/B4: 7.8547	Sterimol/L: 15.8464

Surface and Volume Properties
Accessible surface: 589.415	Positive charged surface: 278.676	Negative charged surface: 310.739	Volume: 333.75
Hydrophobic surface: 484.618	Hydrophilic surface: 104.797

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.