MMsINC Database Search


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

MMsINC code: MMs01135632

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(Cc1ccccc1)C=1c2n(C=CC=1)c(NCc1ccccc1)c(n2)-c1ncccc1

InChI:

InChI=1/C26H22N4O/c1-3-10-20(11-4-1)18-28-26-24(22-14-7-8-16-27-22)29-25-23(15-9-17-30(25)26)31-19-21-12-5-2-6-13-21/h1-17,28H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.957 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -5.45149	SlogP: 6.132	Reactive groups: 0

Topological Properties
Globularity: 0.0474887	Sterimol/B1: 3.59783	Sterimol/B2: 3.84621	Sterimol/B3: 4.16807
Sterimol/B4: 9.16665	Sterimol/L: 20.3967

Surface and Volume Properties
Accessible surface: 734.947	Positive charged surface: 422.934	Negative charged surface: 312.013	Volume: 401.75
Hydrophobic surface: 696.256	Hydrophilic surface: 38.691

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.