MMsINC Database Search


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MMsINC code: MMs02775357

Type: Neutral
Formula: C₂₁H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H17BrN2O2/c1-14-5-4-6-17(13-14)23-21(26)18-7-2-3-8-19(18)24-20(25)15-9-11-16(22)12-10-15/h2-13H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.341 kcal/mol

Physical Properties
Molecular Weight: 409.283 g/mol	logS: -6.88917	SlogP: 5.26212	Reactive groups: 0

Topological Properties
Globularity: 0.0210795	Sterimol/B1: 2.56199	Sterimol/B2: 3.31367	Sterimol/B3: 6.0373
Sterimol/B4: 8.10667	Sterimol/L: 16.7098

Surface and Volume Properties
Accessible surface: 634.312	Positive charged surface: 305.259	Negative charged surface: 329.052	Volume: 353.875
Hydrophobic surface: 578.008	Hydrophilic surface: 56.304

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.