MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03633374

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1OC)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C20H18N4O2/c1-3-26-18-8-7-13(10-19(18)25-2)14-11-17(16-6-4-5-9-23-16)24-20(22)15(14)12-21/h4-11H,3H2,1-2H3,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.869 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.47	SlogP: 3.67178	Reactive groups: 0

Topological Properties
Globularity: 0.0626036	Sterimol/B1: 2.57056	Sterimol/B2: 4.80849	Sterimol/B3: 5.105
Sterimol/B4: 6.38586	Sterimol/L: 18.1436

Surface and Volume Properties
Accessible surface: 623.822	Positive charged surface: 428.103	Negative charged surface: 190.832	Volume: 334.75
Hydrophobic surface: 437.083	Hydrophilic surface: 186.739

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.