MMsINC Database Search


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MMsINC code: MMs00183646

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C19H20BrN3O2/c1-22(2)16-9-5-15(6-10-16)21-19(25)13-11-18(24)23(12-13)17-7-3-14(20)4-8-17/h3-10,13H,11-12H2,1-2H3,(H,21,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9051 kcal/mol

Physical Properties
Molecular Weight: 402.292 g/mol	logS: -4.28245	SlogP: 3.5067	Reactive groups: 0

Topological Properties
Globularity: 0.0536672	Sterimol/B1: 3.48067	Sterimol/B2: 3.69132	Sterimol/B3: 3.87718
Sterimol/B4: 7.54121	Sterimol/L: 18.6142

Surface and Volume Properties
Accessible surface: 628.829	Positive charged surface: 374.85	Negative charged surface: 253.979	Volume: 347.625
Hydrophobic surface: 564.064	Hydrophilic surface: 64.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.