MMsINC Database Search


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MMsINC code: MMs00169751

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

o1nc(nc1-c1cc(OCC)c(OCC)c(OCC)c1)-c1cccnc1

InChI:

InChI=1/C19H21N3O4/c1-4-23-15-10-14(11-16(24-5-2)17(15)25-6-3)19-21-18(22-26-19)13-8-7-9-20-12-13/h7-12H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.161 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.9122	SlogP: 3.9947	Reactive groups: 0

Topological Properties
Globularity: 0.0187805	Sterimol/B1: 2.51891	Sterimol/B2: 2.52215	Sterimol/B3: 3.2188
Sterimol/B4: 11.4722	Sterimol/L: 18.1796

Surface and Volume Properties
Accessible surface: 661.493	Positive charged surface: 467.894	Negative charged surface: 193.599	Volume: 341.75
Hydrophobic surface: 514.579	Hydrophilic surface: 146.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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.