MMsINC Database Search


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MMsINC code: MMs00807108

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(CCOCCOc1c2ncccc2ccc1)c1ccccc1C#N

InChI:

InChI=1/C20H18N2O3/c21-15-17-5-1-2-8-18(17)24-13-11-23-12-14-25-19-9-3-6-16-7-4-10-22-20(16)19/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.821 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.36209	SlogP: 3.58088	Reactive groups: 0

Topological Properties
Globularity: 0.138972	Sterimol/B1: 3.19512	Sterimol/B2: 4.08569	Sterimol/B3: 5.35902
Sterimol/B4: 7.15088	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 650.298	Positive charged surface: 421.088	Negative charged surface: 223.26	Volume: 326.25
Hydrophobic surface: 545.414	Hydrophilic surface: 104.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.