MMsINC Database Search


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MMsINC code: MMs00108195

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H20N2O4/c1-18(2)16(22)20(17(23)19-18)10-13(21)11-24-15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,21H,10-11H2,1-2H3,(H,19,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4344 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.20897	SlogP: 1.9099	Reactive groups: 0

Topological Properties
Globularity: 0.0440728	Sterimol/B1: 3.18321	Sterimol/B2: 3.23484	Sterimol/B3: 4.76088
Sterimol/B4: 6.78968	Sterimol/L: 17.6033

Surface and Volume Properties
Accessible surface: 584.423	Positive charged surface: 349.066	Negative charged surface: 225.575	Volume: 310.25
Hydrophobic surface: 422.779	Hydrophilic surface: 161.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.