MMsINC Database Search


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MMsINC code: MMs01286697

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1cc(ccc1)C1(NC(=O)N(CCOc2ccccc2C)C1=O)C

InChI:

InChI=1/C19H19BrN2O3/c1-13-6-3-4-9-16(13)25-11-10-22-17(23)19(2,21-18(22)24)14-7-5-8-15(20)12-14/h3-9,12H,10-11H2,1-2H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7574 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -5.22518	SlogP: 3.91502	Reactive groups: 0

Topological Properties
Globularity: 0.0822464	Sterimol/B1: 2.13447	Sterimol/B2: 3.35813	Sterimol/B3: 4.86143
Sterimol/B4: 7.14542	Sterimol/L: 17.2959

Surface and Volume Properties
Accessible surface: 611.112	Positive charged surface: 315.153	Negative charged surface: 295.959	Volume: 342
Hydrophobic surface: 528.26	Hydrophilic surface: 82.852

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.