MMsINC Database Search


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MMsINC code: MMs01694248

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

o1c(ccc1C)C(=O)NNC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H18N2O4/c1-10(2)21-13-7-5-12(6-8-13)15(19)17-18-16(20)14-9-4-11(3)22-14/h4-10H,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1891 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -4.35316	SlogP: 2.45002	Reactive groups: 0

Topological Properties
Globularity: 0.0131025	Sterimol/B1: 2.36329	Sterimol/B2: 3.05514	Sterimol/B3: 3.44026
Sterimol/B4: 5.80522	Sterimol/L: 19.7055

Surface and Volume Properties
Accessible surface: 586.084	Positive charged surface: 336.883	Negative charged surface: 249.201	Volume: 288.75
Hydrophobic surface: 426.219	Hydrophilic surface: 159.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.