MMsINC Database Search


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

MMsINC code: MMs00865929

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C26H22N4O/c1-18-7-6-10-21(15-18)30-16-23(19-8-4-3-5-9-19)24-25(27-17-28-26(24)30)29-20-11-13-22(31-2)14-12-20/h3-17H,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.788 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -8.41483	SlogP: 6.14812	Reactive groups: 0

Topological Properties
Globularity: 0.0527059	Sterimol/B1: 2.31996	Sterimol/B2: 4.39819	Sterimol/B3: 5.29307
Sterimol/B4: 8.26525	Sterimol/L: 19.5255

Surface and Volume Properties
Accessible surface: 699.375	Positive charged surface: 446.963	Negative charged surface: 247.654	Volume: 404
Hydrophobic surface: 631.377	Hydrophilic surface: 67.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.