MMsINC Database Search


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

MMsINC code: MMs00902207

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)NCCc1ccccc1)c1ncccc1

InChI:

InChI=1/C22H17N3O3/c26-20(24-13-11-15-6-2-1-3-7-15)16-9-10-17-18(14-16)22(28)25(21(17)27)19-8-4-5-12-23-19/h1-10,12,14H,11,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.216 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -4.78721	SlogP: 2.85467	Reactive groups: 0

Topological Properties
Globularity: 0.0180326	Sterimol/B1: 3.2259	Sterimol/B2: 3.61432	Sterimol/B3: 3.64983
Sterimol/B4: 5.24661	Sterimol/L: 22.5328

Surface and Volume Properties
Accessible surface: 651.615	Positive charged surface: 376.164	Negative charged surface: 275.451	Volume: 347.25
Hydrophobic surface: 515.817	Hydrophilic surface: 135.798

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.