MMsINC Database Search


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

MMsINC code: MMs03633377

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1OC)-c1cc(nc(N)c1C#N)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.862 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.5012	SlogP: 3.67178	Reactive groups: 0

Topological Properties
Globularity: 0.0574502	Sterimol/B1: 2.96665	Sterimol/B2: 2.99872	Sterimol/B3: 4.3663
Sterimol/B4: 7.72642	Sterimol/L: 17.6067

Surface and Volume Properties
Accessible surface: 615.262	Positive charged surface: 422.9	Negative charged surface: 181.522	Volume: 333.25
Hydrophobic surface: 431.305	Hydrophilic surface: 183.957

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.