MMsINC Database Search


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

MMsINC code: MMs02097217

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC1=NC(=NC(C1C(OCC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-2-24-19(23)15-16(13-9-5-3-6-10-13)20-17(21-18(15)22)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3,(H,20,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1571 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.33973	SlogP: 3.4194	Reactive groups: 0

Topological Properties
Globularity: 0.202035	Sterimol/B1: 4.15435	Sterimol/B2: 4.22739	Sterimol/B3: 6.28194
Sterimol/B4: 7.78142	Sterimol/L: 13.8481

Surface and Volume Properties
Accessible surface: 585.091	Positive charged surface: 354.799	Negative charged surface: 230.293	Volume: 310
Hydrophobic surface: 477.043	Hydrophilic surface: 108.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.