MMsINC Database Search


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MMsINC code: MMs02194590

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₃

SMILES:

Brc1ccc(cc1)-c1cnc(nc1-c1c(cc(OC)cc1OC(=O)C)CC)N

InChI:

InChI=1/C21H20BrN3O3/c1-4-13-9-16(27-3)10-18(28-12(2)26)19(13)20-17(11-24-21(23)25-20)14-5-7-15(22)8-6-14/h5-11H,4H2,1-3H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1274 kcal/mol

Physical Properties
Molecular Weight: 442.313 g/mol	logS: -7.91535	SlogP: 4.65157	Reactive groups: 0

Topological Properties
Globularity: 0.475043	Sterimol/B1: 2.29655	Sterimol/B2: 4.14968	Sterimol/B3: 6.38194
Sterimol/B4: 9.68924	Sterimol/L: 13.9053

Surface and Volume Properties
Accessible surface: 629.898	Positive charged surface: 377.308	Negative charged surface: 251.214	Volume: 379
Hydrophobic surface: 484.983	Hydrophilic surface: 144.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.