MMsINC Database Search


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MMsINC code: MMs01343582

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1NC(CC1)C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

InChI=1/C16H20N2O4/c1-2-18(10-12-6-4-3-5-7-12)15(20)11-22-16(21)13-8-9-14(19)17-13/h3-7,13H,2,8-11H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5249 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.5655	SlogP: 1.1233	Reactive groups: 0

Topological Properties
Globularity: 0.0725378	Sterimol/B1: 2.16748	Sterimol/B2: 3.20252	Sterimol/B3: 3.88036
Sterimol/B4: 8.78432	Sterimol/L: 16.0961

Surface and Volume Properties
Accessible surface: 559.831	Positive charged surface: 353.768	Negative charged surface: 206.063	Volume: 294.125
Hydrophobic surface: 396.043	Hydrophilic surface: 163.788

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.