MMsINC Database Search


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

MMsINC code: MMs03106768

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc2c1cc(cc2)-c1ccccc1C#N

InChI:

InChI=1/C24H20N4O2/c1-29-19-9-7-18(23(12-19)30-2)14-26-24-21-11-16(8-10-22(21)27-15-28-24)20-6-4-3-5-17(20)13-25/h3-12,15H,14H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.951 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -6.88811	SlogP: 5.06418	Reactive groups: 0

Topological Properties
Globularity: 0.146351	Sterimol/B1: 2.82104	Sterimol/B2: 4.24092	Sterimol/B3: 7.14447
Sterimol/B4: 9.51293	Sterimol/L: 16.2469

Surface and Volume Properties
Accessible surface: 694.904	Positive charged surface: 466.566	Negative charged surface: 219.812	Volume: 387.375
Hydrophobic surface: 538.54	Hydrophilic surface: 156.364

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.