MMsINC Database Search


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MMsINC code: MMs00269082

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

o1nc(nc1CCC(=O)Nc1cccnc1)-c1cc(OCC)c(OC)cc1

InChI:

InChI=1/C19H20N4O4/c1-3-26-16-11-13(6-7-15(16)25-2)19-22-18(27-23-19)9-8-17(24)21-14-5-4-10-20-12-14/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.304 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.26694	SlogP: 3.11017	Reactive groups: 0

Topological Properties
Globularity: 0.0253515	Sterimol/B1: 2.56111	Sterimol/B2: 3.57288	Sterimol/B3: 3.60337
Sterimol/B4: 8.25361	Sterimol/L: 21.3551

Surface and Volume Properties
Accessible surface: 678.267	Positive charged surface: 487.464	Negative charged surface: 190.803	Volume: 342.125
Hydrophobic surface: 531.868	Hydrophilic surface: 146.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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.