MMsINC Database Search


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MMsINC code: MMs00658513

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)C2CC(=O)N(C2)Cc2ccccc2)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-13-9-16(20)7-8-17(13)21-19(24)15-10-18(23)22(12-15)11-14-5-3-2-4-6-14/h2-9,15H,10-12H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4703 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.45955	SlogP: 4.01112	Reactive groups: 0

Topological Properties
Globularity: 0.0590756	Sterimol/B1: 2.12007	Sterimol/B2: 3.27061	Sterimol/B3: 4.53557
Sterimol/B4: 6.71569	Sterimol/L: 18.4888

Surface and Volume Properties
Accessible surface: 609.115	Positive charged surface: 321.138	Negative charged surface: 287.977	Volume: 336.25
Hydrophobic surface: 537.985	Hydrophilic surface: 71.13

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.