MMsINC Database Search


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MMsINC code: MMs00134172

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

o1c(nnc1-c1ccc(OC)cc1)-c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C19H20N2O4/c1-4-23-16-11-8-14(12-17(16)24-5-2)19-21-20-18(25-19)13-6-9-15(22-3)10-7-13/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1555 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -6.84313	SlogP: 4.2096	Reactive groups: 0

Topological Properties
Globularity: 0.00675673	Sterimol/B1: 2.37704	Sterimol/B2: 2.38316	Sterimol/B3: 2.57227
Sterimol/B4: 9.28162	Sterimol/L: 19.3352

Surface and Volume Properties
Accessible surface: 646.894	Positive charged surface: 434.453	Negative charged surface: 212.441	Volume: 330.125
Hydrophobic surface: 513.642	Hydrophilic surface: 133.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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.