MMsINC Database Search


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MMsINC code: MMs00419803

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OCC)=O)C(C)(C)C

InChI:

InChI=1/C18H24N2O4/c1-5-24-17(23)12-6-8-14(9-7-12)19-16(22)13-10-15(21)20(11-13)18(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9308 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.13136	SlogP: 2.4488	Reactive groups: 0

Topological Properties
Globularity: 0.037533	Sterimol/B1: 3.00832	Sterimol/B2: 3.47516	Sterimol/B3: 4.43898
Sterimol/B4: 4.67543	Sterimol/L: 20.1915

Surface and Volume Properties
Accessible surface: 616.727	Positive charged surface: 412.247	Negative charged surface: 204.479	Volume: 325.875
Hydrophobic surface: 439.514	Hydrophilic surface: 177.213

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.