MMsINC Database Search


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MMsINC code: MMs01474529

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)N(C)C2CCCCC2)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7805 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.65925	SlogP: 3.59792	Reactive groups: 0

Topological Properties
Globularity: 0.0595683	Sterimol/B1: 2.24245	Sterimol/B2: 3.0442	Sterimol/B3: 4.38028
Sterimol/B4: 10.2929	Sterimol/L: 16.9444

Surface and Volume Properties
Accessible surface: 639.456	Positive charged surface: 395.831	Negative charged surface: 243.625	Volume: 347.625
Hydrophobic surface: 550.402	Hydrophilic surface: 89.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.