MMsINC Database Search


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MMsINC code: MMs00709726

Type: Neutral
Formula: C₁₅H₂₁N₃O₆

SMILES:

OCCNC(=O)c1cc(cc(c1)C(=O)NCCO)C(=O)NCCO

InChI:

InChI=1/C15H21N3O6/c19-4-1-16-13(22)10-7-11(14(23)17-2-5-20)9-12(8-10)15(24)18-3-6-21/h7-9,19-21H,1-6H2,(H,16,22)(H,17,23)(H,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.103 kcal/mol

Physical Properties
Molecular Weight: 339.348 g/mol	logS: -1.21565	SlogP: -2.1471	Reactive groups: 0

Topological Properties
Globularity: 0.0216823	Sterimol/B1: 2.87439	Sterimol/B2: 2.89079	Sterimol/B3: 3.50948
Sterimol/B4: 8.72686	Sterimol/L: 16.7228

Surface and Volume Properties
Accessible surface: 624.886	Positive charged surface: 454.924	Negative charged surface: 169.962	Volume: 308.125
Hydrophobic surface: 352.606	Hydrophilic surface: 272.28

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.