MMsINC Database Search


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MMsINC code: MMs01503712

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1c(nc(C(OCC(=O)N2CC(CC(C2)C)C)=O)c1C)-c1ccccc1

InChI:

InChI=1/C20H24N2O4/c1-13-9-14(2)11-22(10-13)17(23)12-25-20(24)18-15(3)26-19(21-18)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9199 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.95738	SlogP: 3.31132	Reactive groups: 0

Topological Properties
Globularity: 0.0288915	Sterimol/B1: 1.969	Sterimol/B2: 3.23691	Sterimol/B3: 3.98195
Sterimol/B4: 9.41936	Sterimol/L: 18.6795

Surface and Volume Properties
Accessible surface: 656.279	Positive charged surface: 428.405	Negative charged surface: 227.874	Volume: 349.125
Hydrophobic surface: 522.527	Hydrophilic surface: 133.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.