MMsINC Database Search


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MMsINC code: MMs02846988

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)c1cccnc1)CCCCOC(=O)c1cccnc1

InChI:

InChI=1/C16H16N2O4/c19-15(13-5-3-7-17-11-13)21-9-1-2-10-22-16(20)14-6-4-8-18-12-14/h3-8,11-12H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1331 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -1.82994	SlogP: 2.2706	Reactive groups: 0

Topological Properties
Globularity: 0.00567004	Sterimol/B1: 2.37442	Sterimol/B2: 2.37685	Sterimol/B3: 3.38314
Sterimol/B4: 4.14431	Sterimol/L: 20.841

Surface and Volume Properties
Accessible surface: 585.042	Positive charged surface: 419.885	Negative charged surface: 165.158	Volume: 284.375
Hydrophobic surface: 477.595	Hydrophilic surface: 107.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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.