MMsINC Database Search


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

MMsINC code: MMs00700896

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C22H19N3O3/c1-2-14-27-18-11-7-15(8-12-18)21(26)24-17-9-5-16(6-10-17)22-25-20-19(28-22)4-3-13-23-20/h3-13H,2,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.555 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.70138	SlogP: 4.9309	Reactive groups: 0

Topological Properties
Globularity: 0.00826618	Sterimol/B1: 2.45338	Sterimol/B2: 2.47345	Sterimol/B3: 3.30062
Sterimol/B4: 5.81904	Sterimol/L: 24.2159

Surface and Volume Properties
Accessible surface: 673.934	Positive charged surface: 418.905	Negative charged surface: 255.029	Volume: 356.75
Hydrophobic surface: 543.533	Hydrophilic surface: 130.401

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.