MMsINC Database Search


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MMsINC code: MMs00203128

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(C)c1cc(NC2CC(Nc3c2cc(OC)c(OC)c3)C)ccc1OC

InChI:

InChI=1/C20H26N2O4/c1-12-8-15(22-13-6-7-17(23-2)18(9-13)24-3)14-10-19(25-4)20(26-5)11-16(14)21-12/h6-7,9-12,15,21-22H,8H2,1-5H3/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.675 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.62504	SlogP: 4.1738	Reactive groups: 0

Topological Properties
Globularity: 0.156818	Sterimol/B1: 2.39494	Sterimol/B2: 3.89332	Sterimol/B3: 5.32371
Sterimol/B4: 9.62007	Sterimol/L: 14.2919

Surface and Volume Properties
Accessible surface: 616.648	Positive charged surface: 513.648	Negative charged surface: 103	Volume: 350.625
Hydrophobic surface: 525.768	Hydrophilic surface: 90.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.