MMsINC Database Search


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MMsINC code: MMs02795760

Type: Neutral
Formula: C₁₆H₂₂BrN₃

SMILES:

Brc1cc2c(ncnc2NC(CC(C)(C)C)(C)C)cc1

InChI:

InChI=1/C16H22BrN3/c1-15(2,3)9-16(4,5)20-14-12-8-11(17)6-7-13(12)18-10-19-14/h6-8,10H,9H2,1-5H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.233 kcal/mol

Physical Properties
Molecular Weight: 336.277 g/mol	logS: -6.06159	SlogP: 5.019	Reactive groups: 0

Topological Properties
Globularity: 0.139886	Sterimol/B1: 3.52654	Sterimol/B2: 4.0948	Sterimol/B3: 4.17917
Sterimol/B4: 7.11171	Sterimol/L: 13.1138

Surface and Volume Properties
Accessible surface: 516.373	Positive charged surface: 287.394	Negative charged surface: 224.447	Volume: 300.125
Hydrophobic surface: 389.339	Hydrophilic surface: 127.034

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.