MMsINC Database Search


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

MMsINC code: MMs00260653

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O(C(=O)C(NC(=O)C)(C(C)c1c2c([nH]c1)cccc2)C(OCC)=O)CC

InChI:

InChI=1/C19H24N2O5/c1-5-25-17(23)19(21-13(4)22,18(24)26-6-2)12(3)15-11-20-16-10-8-7-9-14(15)16/h7-12,20H,5-6H2,1-4H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.219 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.56227	SlogP: 2.2725	Reactive groups: 0

Topological Properties
Globularity: 0.243736	Sterimol/B1: 3.23985	Sterimol/B2: 3.76241	Sterimol/B3: 5.89418
Sterimol/B4: 7.62283	Sterimol/L: 15.913

Surface and Volume Properties
Accessible surface: 605.284	Positive charged surface: 401.966	Negative charged surface: 201.242	Volume: 345.375
Hydrophobic surface: 468.151	Hydrophilic surface: 137.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.