MMsINC Database Search


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

MMsINC code: MMs00807416

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CC=C)c1ccc(cc1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N2O3/c1-3-12-23-17-10-4-14(5-11-17)18(22)20-16-8-6-15(7-9-16)19-13(2)21/h3-11H,1,12H2,2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2535 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.11093	SlogP: 3.4621	Reactive groups: 0

Topological Properties
Globularity: 0.0109397	Sterimol/B1: 2.61057	Sterimol/B2: 2.97782	Sterimol/B3: 4.10819
Sterimol/B4: 4.25611	Sterimol/L: 21.5427

Surface and Volume Properties
Accessible surface: 590.15	Positive charged surface: 345.466	Negative charged surface: 244.685	Volume: 303
Hydrophobic surface: 433.688	Hydrophilic surface: 156.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.