MMsINC Database Search


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

MMsINC code: MMs00496699

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1ccc(N2C(=O)C(NCC(O)c3ccccc3)CC2=O)cc1

InChI:

InChI=1/C19H20N2O4/c1-25-15-9-7-14(8-10-15)21-18(23)11-16(19(21)24)20-12-17(22)13-5-3-2-4-6-13/h2-10,16-17,20,22H,11-12H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.572 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.28173	SlogP: 1.7458	Reactive groups: 0

Topological Properties
Globularity: 0.0435514	Sterimol/B1: 2.49917	Sterimol/B2: 3.35018	Sterimol/B3: 4.36066
Sterimol/B4: 6.87552	Sterimol/L: 19.0236

Surface and Volume Properties
Accessible surface: 607.927	Positive charged surface: 375.947	Negative charged surface: 231.981	Volume: 324.25
Hydrophobic surface: 484.538	Hydrophilic surface: 123.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.