MMsINC Database Search


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

MMsINC code: MMs02241457

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

[nH]1c2nc(nc(Nc3cc(ccc3)C)c2c(C)c1Cc1ccccc1)C

InChI:

InChI=1/C22H22N4/c1-14-8-7-11-18(12-14)25-21-20-15(2)19(13-17-9-5-4-6-10-17)26-22(20)24-16(3)23-21/h4-12H,13H2,1-3H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4601 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -6.32881	SlogP: 5.21753	Reactive groups: 0

Topological Properties
Globularity: 0.109619	Sterimol/B1: 2.76516	Sterimol/B2: 5.07704	Sterimol/B3: 5.50501
Sterimol/B4: 5.8233	Sterimol/L: 16.0527

Surface and Volume Properties
Accessible surface: 615.407	Positive charged surface: 380.793	Negative charged surface: 228.751	Volume: 351.25
Hydrophobic surface: 558.072	Hydrophilic surface: 57.335

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.