MMsINC Database Search


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

MMsINC code: MMs01001495

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C(Nc1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)N)c1cc(ccc1)C

InChI:

InChI=1/C22H19N3O3/c1-14-4-2-5-16(12-14)21(27)25-19-7-3-6-17(13-19)22(28)24-18-10-8-15(9-11-18)20(23)26/h2-13H,1H3,(H2,23,26)(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.526 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.0509	SlogP: 3.59852	Reactive groups: 0

Topological Properties
Globularity: 0.021439	Sterimol/B1: 2.0839	Sterimol/B2: 2.49171	Sterimol/B3: 3.82558
Sterimol/B4: 9.95983	Sterimol/L: 19.8273

Surface and Volume Properties
Accessible surface: 658.736	Positive charged surface: 365.64	Negative charged surface: 293.096	Volume: 353.875
Hydrophobic surface: 479.556	Hydrophilic surface: 179.18

Pharmacophoric Properties
Hydrogen bond donors: 3	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.