MMsINC Database Search


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MMsINC code: MMs01429670

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₄

SMILES:

Brc1cc(ccc1NC(=O)COC(=O)CCC1=NC(=O)c2c(N1C)cccc2)C

InChI:

InChI=1/C21H20BrN3O4/c1-13-7-8-16(15(22)11-13)23-19(26)12-29-20(27)10-9-18-24-21(28)14-5-3-4-6-17(14)25(18)2/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2556 kcal/mol

Physical Properties
Molecular Weight: 458.312 g/mol	logS: -5.81821	SlogP: 3.70812	Reactive groups: 1

Topological Properties
Globularity: 0.00709443	Sterimol/B1: 2.60531	Sterimol/B2: 3.28153	Sterimol/B3: 3.35486
Sterimol/B4: 6.75013	Sterimol/L: 22.7049

Surface and Volume Properties
Accessible surface: 712.292	Positive charged surface: 400.406	Negative charged surface: 311.886	Volume: 385.125
Hydrophobic surface: 573.138	Hydrophilic surface: 139.154

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.