MMsINC Database Search


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MMsINC code: MMs00717199

Type: Neutral
Formula: C₂₂H₁₈BrN₃

SMILES:

Brc1cc2c(nc(nc2-c2ccccc2)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C22H18BrN3/c1-14-8-9-15(2)20(12-14)25-22-24-19-11-10-17(23)13-18(19)21(26-22)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1969 kcal/mol

Physical Properties
Molecular Weight: 404.311 g/mol	logS: -8.47644	SlogP: 6.41974	Reactive groups: 0

Topological Properties
Globularity: 0.0472042	Sterimol/B1: 2.43231	Sterimol/B2: 4.19765	Sterimol/B3: 4.65298
Sterimol/B4: 7.52196	Sterimol/L: 16.1931

Surface and Volume Properties
Accessible surface: 628.005	Positive charged surface: 308.306	Negative charged surface: 312.165	Volume: 356.5
Hydrophobic surface: 583.477	Hydrophilic surface: 44.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.