MMsINC Database Search


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MMsINC code: MMs00284488

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NC(C)C)cc1

InChI:

InChI=1/C13H18N2O3/c1-4-18-11-7-5-10(6-8-11)15-13(17)12(16)14-9(2)3/h5-9H,4H2,1-3H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9503 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.79155	SlogP: 1.5484	Reactive groups: 0

Topological Properties
Globularity: 0.0207491	Sterimol/B1: 2.94213	Sterimol/B2: 3.19909	Sterimol/B3: 3.48853
Sterimol/B4: 4.28555	Sterimol/L: 18.0567

Surface and Volume Properties
Accessible surface: 518.264	Positive charged surface: 345.047	Negative charged surface: 173.217	Volume: 250.625
Hydrophobic surface: 355.661	Hydrophilic surface: 162.603

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.