MMsINC Database Search


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

MMsINC code: MMs00355907

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

OCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C18H18N2O3/c21-12-11-19-18(23)16(13-14-7-3-1-4-8-14)20-17(22)15-9-5-2-6-10-15/h1-10,13,21H,11-12H2,(H,19,23)(H,20,22)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6121 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.84031	SlogP: 1.566	Reactive groups: 0

Topological Properties
Globularity: 0.0684881	Sterimol/B1: 2.79227	Sterimol/B2: 3.27396	Sterimol/B3: 3.98444
Sterimol/B4: 7.32765	Sterimol/L: 16.4834

Surface and Volume Properties
Accessible surface: 562.988	Positive charged surface: 346.639	Negative charged surface: 216.349	Volume: 301.125
Hydrophobic surface: 456.711	Hydrophilic surface: 106.277

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.