MMsINC Database Search


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

MMsINC code: MMs00722154

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O=C(C)c1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2cccnc2)ccc1

InChI:

InChI=1/C23H19N3O3/c1-16(27)19-10-5-11-20(14-19)25-23(29)21(13-17-7-6-12-24-15-17)26-22(28)18-8-3-2-4-9-18/h2-15H,1H3,(H,25,29)(H,26,28)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.003 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.92084	SlogP: 3.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0223305	Sterimol/B1: 2.49262	Sterimol/B2: 3.39068	Sterimol/B3: 4.45336
Sterimol/B4: 8.42432	Sterimol/L: 16.243

Surface and Volume Properties
Accessible surface: 649.946	Positive charged surface: 373.309	Negative charged surface: 276.637	Volume: 368.625
Hydrophobic surface: 530.174	Hydrophilic surface: 119.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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.