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MMsINC code: MMs01947496

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)NCc1ccccc1)CC(C)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)8-12(13(17)18)16-14(19)15-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7129 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.92749	SlogP: 2.2515	Reactive groups: 1

Topological Properties
Globularity: 0.0759923	Sterimol/B1: 2.2641	Sterimol/B2: 3.2551	Sterimol/B3: 4.86939
Sterimol/B4: 6.74628	Sterimol/L: 15.0945

Surface and Volume Properties
Accessible surface: 532.794	Positive charged surface: 339.621	Negative charged surface: 193.173	Volume: 266.625
Hydrophobic surface: 346.712	Hydrophilic surface: 186.082

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01947497
IBS-ZINC05450754