MMsINC Database Search


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

MMsINC code: MMs00369176

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O=C1N(C(=O)CC1N1CCC(CC1)C(OCC)=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H22N2O6/c1-2-27-19(26)13-7-9-20(10-8-13)15-11-16(22)21(17(15)23)14-5-3-12(4-6-14)18(24)25/h3-6,13,15H,2,7-11H2,1H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6088 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -2.81058	SlogP: 1.2918	Reactive groups: 0

Topological Properties
Globularity: 0.0423122	Sterimol/B1: 2.76065	Sterimol/B2: 4.03467	Sterimol/B3: 4.74301
Sterimol/B4: 5.70759	Sterimol/L: 20.6116

Surface and Volume Properties
Accessible surface: 637.521	Positive charged surface: 419.624	Negative charged surface: 217.897	Volume: 340.5
Hydrophobic surface: 418.245	Hydrophilic surface: 219.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00369177
ASINEX-ZINC04748171