MMsINC Database Search


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

MMsINC code: MMs00885309

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1NCCc1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H22N4/c1-4-10-20(11-5-1)16-17-27-25-24-23(21-12-6-2-7-13-21)18-30(26(24)29-19-28-25)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.198 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -7.89604	SlogP: 5.74207	Reactive groups: 0

Topological Properties
Globularity: 0.0528824	Sterimol/B1: 3.61582	Sterimol/B2: 3.62977	Sterimol/B3: 3.80466
Sterimol/B4: 8.69418	Sterimol/L: 19.8084

Surface and Volume Properties
Accessible surface: 698.047	Positive charged surface: 413.887	Negative charged surface: 278.516	Volume: 398.5
Hydrophobic surface: 625.825	Hydrophilic surface: 72.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.