MMsINC Database Search


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MMsINC code: MMs00185086

Type: Neutral
Formula: C₂₂H₁₈BrN₃O₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18BrN3O2/c1-2-28-20-12-9-15(13-17(20)23)22(27)24-16-10-7-14(8-11-16)21-25-18-5-3-4-6-19(18)26-21/h3-13H,2H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9117 kcal/mol

Physical Properties
Molecular Weight: 436.309 g/mol	logS: -7.92821	SlogP: 5.6434	Reactive groups: 0

Topological Properties
Globularity: 0.00658807	Sterimol/B1: 2.74989	Sterimol/B2: 3.30383	Sterimol/B3: 3.77974
Sterimol/B4: 5.44311	Sterimol/L: 23.3233

Surface and Volume Properties
Accessible surface: 689.214	Positive charged surface: 360.212	Negative charged surface: 329.002	Volume: 374.875
Hydrophobic surface: 592.675	Hydrophilic surface: 96.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.