MMsINC Database Search


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

MMsINC code: MMs02740804

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O\1c2c(C=C(C(=O)Nc3ncccc3)/C/1=N\c1ccc(OC)cc1OC)cccc2

InChI:

InChI=1/C23H19N3O4/c1-28-16-10-11-18(20(14-16)29-2)25-23-17(13-15-7-3-4-8-19(15)30-23)22(27)26-21-9-5-6-12-24-21/h3-14H,1-2H3,(H,24,26,27)/b25-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.91 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.84953	SlogP: 4.2435	Reactive groups: 0

Topological Properties
Globularity: 0.122709	Sterimol/B1: 2.45093	Sterimol/B2: 4.62202	Sterimol/B3: 6.06437
Sterimol/B4: 7.58413	Sterimol/L: 15.888

Surface and Volume Properties
Accessible surface: 593.943	Positive charged surface: 399.541	Negative charged surface: 194.402	Volume: 370.875
Hydrophobic surface: 503.825	Hydrophilic surface: 90.118

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.