MMsINC Database Search


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MMsINC code: MMs01484746

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)COC(=O)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C18H20N2O4/c1-12-9-20(10-13(2)24-12)17(21)11-23-18(22)16-8-7-14-5-3-4-6-15(14)19-16/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.401 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.52055	SlogP: 2.0274	Reactive groups: 0

Topological Properties
Globularity: 0.0314097	Sterimol/B1: 2.79138	Sterimol/B2: 3.43114	Sterimol/B3: 3.70181
Sterimol/B4: 6.66997	Sterimol/L: 18.1373

Surface and Volume Properties
Accessible surface: 592.777	Positive charged surface: 377.292	Negative charged surface: 210.367	Volume: 313.125
Hydrophobic surface: 440.878	Hydrophilic surface: 151.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.