MMsINC Database Search


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

MMsINC code: MMs01571383

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(CCC1)C(=O)COC(=O)c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C19H18N2O4/c22-16-9-4-10-21(16)17(23)11-25-19(24)18-12-5-1-2-7-14(12)20-15-8-3-6-13(15)18/h1-2,5,7H,3-4,6,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.015 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.61516	SlogP: 2.02924	Reactive groups: 0

Topological Properties
Globularity: 0.0567611	Sterimol/B1: 2.43958	Sterimol/B2: 3.58832	Sterimol/B3: 3.87905
Sterimol/B4: 9.50161	Sterimol/L: 16.0034

Surface and Volume Properties
Accessible surface: 594.356	Positive charged surface: 374.24	Negative charged surface: 214.58	Volume: 312.625
Hydrophobic surface: 472.231	Hydrophilic surface: 122.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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.