MMsINC Database Search


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MMsINC code: MMs01956736

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OC)cc1O)c1ccccc1OC

InChI:

InChI=1/C18H16N2O4/c1-22-12-7-8-13(14(21)9-12)18-17(10-19-11-20-18)24-16-6-4-3-5-15(16)23-2/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.977 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.20444	SlogP: 3.6587	Reactive groups: 0

Topological Properties
Globularity: 0.173616	Sterimol/B1: 1.969	Sterimol/B2: 4.63778	Sterimol/B3: 4.89482
Sterimol/B4: 8.70682	Sterimol/L: 14.6646

Surface and Volume Properties
Accessible surface: 566.863	Positive charged surface: 410.601	Negative charged surface: 152.941	Volume: 302.875
Hydrophobic surface: 455.912	Hydrophilic surface: 110.951

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.