MMsINC Database Search


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MMsINC code: MMs00151922

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-13(14-5-3-2-4-6-14)21-19(24)15-11-18(23)22(12-15)17-9-7-16(20)8-10-17/h2-10,13,15H,11-12H2,1H3,(H,21,24)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0091 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.62629	SlogP: 3.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0472937	Sterimol/B1: 1.969	Sterimol/B2: 3.18038	Sterimol/B3: 4.88657
Sterimol/B4: 5.35713	Sterimol/L: 20.0094

Surface and Volume Properties
Accessible surface: 612.585	Positive charged surface: 305.203	Negative charged surface: 307.383	Volume: 336.5
Hydrophobic surface: 527.495	Hydrophilic surface: 85.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.