MMsINC Database Search


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MMsINC code: MMs00779959

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)NC(C)(C)C

InChI:

InChI=1/C18H19BrN2O2/c1-18(2,3)21-17(23)14-9-4-5-10-15(14)20-16(22)12-7-6-8-13(19)11-12/h4-11H,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0226 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.57302	SlogP: 4.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0690928	Sterimol/B1: 2.61432	Sterimol/B2: 3.88145	Sterimol/B3: 4.88943
Sterimol/B4: 8.98723	Sterimol/L: 14.6424

Surface and Volume Properties
Accessible surface: 590.146	Positive charged surface: 301.281	Negative charged surface: 288.865	Volume: 328.375
Hydrophobic surface: 494.04	Hydrophilic surface: 96.106

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

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.