MMsINC Database Search


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MMsINC code: MMs01259362

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O1CCN(CC1)c1nc2c(nc1OCC(=O)Nc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C21H22N4O4/c1-27-16-6-4-5-15(13-16)22-19(26)14-29-21-20(25-9-11-28-12-10-25)23-17-7-2-3-8-18(17)24-21/h2-8,13H,9-12,14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.004 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -3.62268	SlogP: 2.4925	Reactive groups: 0

Topological Properties
Globularity: 0.0254692	Sterimol/B1: 2.68837	Sterimol/B2: 3.99518	Sterimol/B3: 5.88498
Sterimol/B4: 6.80195	Sterimol/L: 19.6978

Surface and Volume Properties
Accessible surface: 677.123	Positive charged surface: 497.645	Negative charged surface: 179.478	Volume: 366.75
Hydrophobic surface: 562.636	Hydrophilic surface: 114.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.