MMsINC Database Search


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MMsINC code: MMs01277650

Type: Neutral
Formula: C₂₁H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H17BrN2O2/c1-14-7-6-8-15(13-14)23-21(26)17-10-3-5-12-19(17)24-20(25)16-9-2-4-11-18(16)22/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)=120.925 kcal/mol

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

Topological Properties
Globularity: 0.0409789	Sterimol/B1: 2.39013	Sterimol/B2: 2.67226	Sterimol/B3: 4.21069
Sterimol/B4: 10.3492	Sterimol/L: 15.9259

Surface and Volume Properties
Accessible surface: 621.825	Positive charged surface: 311.188	Negative charged surface: 310.637	Volume: 350
Hydrophobic surface: 581.076	Hydrophilic surface: 40.749

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.