MMsINC Database Search


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MMsINC code: MMs01208651

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1c2cc(ccc2nc1-c1ccccc1OCC(=O)N1CCOCC1)C

InChI:

InChI=1/C20H20N2O4/c1-14-6-7-16-18(12-14)26-20(21-16)15-4-2-3-5-17(15)25-13-19(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.147 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.58291	SlogP: 3.04082	Reactive groups: 0

Topological Properties
Globularity: 0.0187364	Sterimol/B1: 2.9919	Sterimol/B2: 3.09604	Sterimol/B3: 3.25087
Sterimol/B4: 9.44231	Sterimol/L: 17.2551

Surface and Volume Properties
Accessible surface: 616.459	Positive charged surface: 425.195	Negative charged surface: 191.265	Volume: 334.75
Hydrophobic surface: 545.467	Hydrophilic surface: 70.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.