MMsINC Database Search


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

MMsINC code: MMs01954211

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3)CC(C)C)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-15(2)13-26-22-18(12-16-8-6-7-11-19(16)23-22)21(25-26)24-20(27)14-28-17-9-4-3-5-10-17/h3-12,15H,13-14H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.034 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.47603	SlogP: 4.5244	Reactive groups: 0

Topological Properties
Globularity: 0.0186518	Sterimol/B1: 2.42518	Sterimol/B2: 3.0331	Sterimol/B3: 4.10302
Sterimol/B4: 10.3241	Sterimol/L: 19.3848

Surface and Volume Properties
Accessible surface: 670.823	Positive charged surface: 415.559	Negative charged surface: 245.152	Volume: 365.875
Hydrophobic surface: 555.702	Hydrophilic surface: 115.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.