MMsINC Database Search


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MMsINC code: MMs01548920

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC2CCC(CC2)C)=O)c1C

InChI:

InChI=1/C20H24N2O4/c1-13-8-10-16(11-9-13)21-17(23)12-25-20(24)18-14(2)26-22-19(18)15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,21,23)/t13-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0331 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -5.28046	SlogP: 3.50172	Reactive groups: 0

Topological Properties
Globularity: 0.0422993	Sterimol/B1: 2.26662	Sterimol/B2: 3.26264	Sterimol/B3: 3.92496
Sterimol/B4: 10.2661	Sterimol/L: 18.1757

Surface and Volume Properties
Accessible surface: 645.724	Positive charged surface: 400.049	Negative charged surface: 245.676	Volume: 346.625
Hydrophobic surface: 524.94	Hydrophilic surface: 120.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.