MMsINC Database Search


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MMsINC code: MMs00978145

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1cccc1CCC(NC(=O)c1c2c(CN(CCOC)C2=O)ccc1)C

InChI:

InChI=1/C20H24N2O4/c1-14(8-9-16-6-4-11-26-16)21-19(23)17-7-3-5-15-13-22(10-12-25-2)20(24)18(15)17/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7559 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.94611	SlogP: 2.89927	Reactive groups: 0

Topological Properties
Globularity: 0.0625842	Sterimol/B1: 2.36367	Sterimol/B2: 2.42064	Sterimol/B3: 5.71615
Sterimol/B4: 7.93971	Sterimol/L: 19.8517

Surface and Volume Properties
Accessible surface: 661.558	Positive charged surface: 464.939	Negative charged surface: 196.619	Volume: 352.25
Hydrophobic surface: 570.012	Hydrophilic surface: 91.546

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.