MMsINC Database Search


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

MMsINC code: MMs00636201

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(NC(=O)C(C)C)cc1)cc2

InChI:

InChI=1/C19H20N2O4/c1-12(2)18(22)20-14-5-3-13(4-6-14)19(23)21-15-7-8-16-17(11-15)25-10-9-24-16/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.483 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.21746	SlogP: 3.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0231116	Sterimol/B1: 2.5079	Sterimol/B2: 3.36892	Sterimol/B3: 4.55133
Sterimol/B4: 5.37521	Sterimol/L: 20.4415

Surface and Volume Properties
Accessible surface: 613.565	Positive charged surface: 405.705	Negative charged surface: 207.861	Volume: 322.875
Hydrophobic surface: 482.064	Hydrophilic surface: 131.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.