MMsINC Database Search


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MMsINC code: MMs00999822

Type: Neutral
Formula: C₂₂H₁₈BrN₃

SMILES:

Brc1cc(C)c(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H18BrN3/c1-14-7-9-16(10-8-14)21-25-20-6-4-3-5-18(20)22(26-21)24-19-12-11-17(23)13-15(19)2/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)=95.9729 kcal/mol

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

Topological Properties
Globularity: 0.0248353	Sterimol/B1: 2.82161	Sterimol/B2: 3.25954	Sterimol/B3: 7.31202
Sterimol/B4: 8.38273	Sterimol/L: 15.0583

Surface and Volume Properties
Accessible surface: 627.528	Positive charged surface: 295.398	Negative charged surface: 321.509	Volume: 359.875
Hydrophobic surface: 592.185	Hydrophilic surface: 35.343

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.