MMsINC Database Search


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

MMsINC code: MMs00683426

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CCn1c2c(nc1NC(=O)c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c26-21(17-9-3-1-4-10-17)24-22-23-19-13-7-8-14-20(19)25(22)15-16-27-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5403 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.11504	SlogP: 4.634	Reactive groups: 0

Topological Properties
Globularity: 0.0895583	Sterimol/B1: 2.94173	Sterimol/B2: 3.51751	Sterimol/B3: 4.43291
Sterimol/B4: 11.2229	Sterimol/L: 15.4225

Surface and Volume Properties
Accessible surface: 649.261	Positive charged surface: 359.535	Negative charged surface: 289.727	Volume: 353.375
Hydrophobic surface: 583.647	Hydrophilic surface: 65.614

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.