MMsINC Database Search


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

MMsINC code: MMs00700148

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(c1cc(ccc1)CN1CCNC(=O)C1CC(O)=O)c1ccccc1

InChI:

InChI=1/C19H20N2O4/c22-18(23)12-17-19(24)20-9-10-21(17)13-14-5-4-8-16(11-14)25-15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2,(H,20,24)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.021 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.23821	SlogP: 2.5204	Reactive groups: 0

Topological Properties
Globularity: 0.090789	Sterimol/B1: 2.88304	Sterimol/B2: 4.20956	Sterimol/B3: 4.89037
Sterimol/B4: 6.1444	Sterimol/L: 15.9191

Surface and Volume Properties
Accessible surface: 574.852	Positive charged surface: 365.907	Negative charged surface: 208.945	Volume: 320.875
Hydrophobic surface: 432.273	Hydrophilic surface: 142.579

Pharmacophoric Properties
Hydrogen bond donors: 3	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.