MMsINC Database Search


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MMsINC code: MMs01863941

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1c(nc(nc1C)N)-c1ccc(OC)cc1O

InChI:

InChI=1/C20H21N3O4/c1-11-18(12-5-8-16(26-3)17(9-12)27-4)19(23-20(21)22-11)14-7-6-13(25-2)10-15(14)24/h5-10,24H,1-4H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5518 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.5345	SlogP: 3.43262	Reactive groups: 0

Topological Properties
Globularity: 0.254622	Sterimol/B1: 3.17079	Sterimol/B2: 3.79234	Sterimol/B3: 5.23173
Sterimol/B4: 8.8078	Sterimol/L: 13.9808

Surface and Volume Properties
Accessible surface: 618.753	Positive charged surface: 478.007	Negative charged surface: 137.384	Volume: 346
Hydrophobic surface: 449.857	Hydrophilic surface: 168.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.