MMsINC Database Search


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MMsINC code: MMs01465783

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O=C1N(CC(=O)C)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C14H16N2O3/c1-10(17)9-16-13(18)12(15-14(16)19)8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4468 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.40434	SlogP: 1.12857	Reactive groups: 1

Topological Properties
Globularity: 0.0635033	Sterimol/B1: 2.63898	Sterimol/B2: 3.24454	Sterimol/B3: 3.97468
Sterimol/B4: 4.51271	Sterimol/L: 16.3697

Surface and Volume Properties
Accessible surface: 504.278	Positive charged surface: 297.665	Negative charged surface: 206.613	Volume: 249.625
Hydrophobic surface: 365.252	Hydrophilic surface: 139.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.