MMsINC Database Search


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MMsINC code: MMs03295364

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)CC(NCCc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C20H19BrN2O3/c21-15-7-5-13(6-8-15)19(24)11-18(20(25)26)22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,22-23H,9-11H2,(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0444 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -4.54415	SlogP: 3.78867	Reactive groups: 0

Topological Properties
Globularity: 0.0269441	Sterimol/B1: 2.69585	Sterimol/B2: 3.72276	Sterimol/B3: 4.65619
Sterimol/B4: 5.89859	Sterimol/L: 20.49

Surface and Volume Properties
Accessible surface: 654.886	Positive charged surface: 331.021	Negative charged surface: 319.146	Volume: 355
Hydrophobic surface: 490.55	Hydrophilic surface: 164.336

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.