MMsINC Database Search


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MMsINC code: MMs01846312

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OCC)cc1O)c1cc(OC)ccc1

InChI:

InChI=1/C19H18N2O4/c1-3-24-14-7-8-16(17(22)10-14)19-18(11-20-12-21-19)25-15-6-4-5-13(9-15)23-2/h4-12,22H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.3 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.53165	SlogP: 4.0488	Reactive groups: 0

Topological Properties
Globularity: 0.0852507	Sterimol/B1: 2.36361	Sterimol/B2: 3.82321	Sterimol/B3: 4.27175
Sterimol/B4: 9.46585	Sterimol/L: 17.1582

Surface and Volume Properties
Accessible surface: 611.373	Positive charged surface: 432.346	Negative charged surface: 175.464	Volume: 322.125
Hydrophobic surface: 468.784	Hydrophilic surface: 142.589

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.