MMsINC Database Search


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

MMsINC code: MMs01033003

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(NC(=O)C1CC(=O)Nc1ccc(cc1)C(=O)C)cc(cc2)C

InChI:

InChI=1/C19H18N2O4/c1-11-3-8-16-15(9-11)21-19(24)17(25-16)10-18(23)20-14-6-4-13(5-7-14)12(2)22/h3-9,17H,10H2,1-2H3,(H,20,23)(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6077 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.45073	SlogP: 2.92592	Reactive groups: 0

Topological Properties
Globularity: 0.060497	Sterimol/B1: 2.49005	Sterimol/B2: 3.57325	Sterimol/B3: 3.82018
Sterimol/B4: 8.13677	Sterimol/L: 17.97

Surface and Volume Properties
Accessible surface: 590.131	Positive charged surface: 341.738	Negative charged surface: 248.393	Volume: 314.875
Hydrophobic surface: 434.257	Hydrophilic surface: 155.874

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

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.