MMsINC Database Search


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MMsINC code: MMs01330689

Type: Neutral
Formula: C₂₁H₂₅BrN₂O₆

SMILES:

Brc1cc(cc(OC)c1O)\C=N\NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C21H25BrN2O6/c1-5-28-17-10-14(11-18(29-6-2)20(17)30-7-3)21(26)24-23-12-13-8-15(22)19(25)16(9-13)27-4/h8-12,25H,5-7H2,1-4H3,(H,24,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.978 kcal/mol

Physical Properties
Molecular Weight: 481.343 g/mol	logS: -5.44974	SlogP: 4.1233	Reactive groups: 0

Topological Properties
Globularity: 0.0128159	Sterimol/B1: 2.51488	Sterimol/B2: 2.5493	Sterimol/B3: 3.29382
Sterimol/B4: 11.1158	Sterimol/L: 19.7472

Surface and Volume Properties
Accessible surface: 790.03	Positive charged surface: 518.282	Negative charged surface: 271.749	Volume: 413
Hydrophobic surface: 584.136	Hydrophilic surface: 205.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.