MMsINC Database Search


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MMsINC code: MMs03914600

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)N

InChI:

InChI=1/C14H20N2O3/c1-10(2)8-12(13(15)17)16-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H2,15,17)(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.909 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.44581	SlogP: 2.0792	Reactive groups: 0

Topological Properties
Globularity: 0.0708485	Sterimol/B1: 2.5148	Sterimol/B2: 2.53216	Sterimol/B3: 4.50847
Sterimol/B4: 7.47546	Sterimol/L: 15.1444

Surface and Volume Properties
Accessible surface: 537.719	Positive charged surface: 336.345	Negative charged surface: 201.374	Volume: 265.5
Hydrophobic surface: 350.44	Hydrophilic surface: 187.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.