MMsINC Database Search


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MMsINC code: MMs02011194

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)C(=O)C(=O)c1c2c(n(C)c1C)cccc2)CC

InChI:

InChI=1/C20H24N2O4/c1-4-26-20(25)14-8-7-11-22(12-14)19(24)18(23)17-13(2)21(3)16-10-6-5-9-15(16)17/h5-6,9-10,14H,4,7-8,11-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3958 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.29791	SlogP: 2.83032	Reactive groups: 0

Topological Properties
Globularity: 0.0777423	Sterimol/B1: 2.37496	Sterimol/B2: 4.05672	Sterimol/B3: 5.25465
Sterimol/B4: 6.62723	Sterimol/L: 17.222

Surface and Volume Properties
Accessible surface: 618.971	Positive charged surface: 415.49	Negative charged surface: 199.812	Volume: 347.125
Hydrophobic surface: 503.259	Hydrophilic surface: 115.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.