MMsINC Database Search


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MMsINC code: MMs01328192

Type: Neutral
Formula: C₁₇H₁₉N₃O₆

SMILES:

O(CCC(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O)c1ccccc1

InChI:

InChI=1/C17H19N3O6/c1-19-15(18)14(16(23)20(2)17(19)24)12(21)10-26-13(22)8-9-25-11-6-4-3-5-7-11/h3-7H,8-10,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6287 kcal/mol

Physical Properties
Molecular Weight: 361.354 g/mol	logS: -2.72294	SlogP: 0.2619	Reactive groups: 1

Topological Properties
Globularity: 0.00612793	Sterimol/B1: 2.52902	Sterimol/B2: 2.71377	Sterimol/B3: 3.16975
Sterimol/B4: 6.32651	Sterimol/L: 20.4868

Surface and Volume Properties
Accessible surface: 624.884	Positive charged surface: 433.912	Negative charged surface: 190.972	Volume: 323.875
Hydrophobic surface: 442.661	Hydrophilic surface: 182.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.