MMsINC Database Search


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

MMsINC code: MMs01866765

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19N5O2/c1-13-19-20(14-9-10-17(28-2)18(11-14)29-3)16(12-23)21(24)25-22(19)27(26-13)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.745 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -6.58799	SlogP: 3.867	Reactive groups: 0

Topological Properties
Globularity: 0.104639	Sterimol/B1: 2.32242	Sterimol/B2: 4.02489	Sterimol/B3: 4.55389
Sterimol/B4: 8.18965	Sterimol/L: 18.2227

Surface and Volume Properties
Accessible surface: 641.19	Positive charged surface: 426.694	Negative charged surface: 209.76	Volume: 366.625
Hydrophobic surface: 486.446	Hydrophilic surface: 154.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.