MMsINC Database Search


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

MMsINC code: MMs00093478

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(Nc2nc(ncc2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-20(24)17-13-21-18(14-7-5-4-6-8-14)23-19(17)22-15-9-11-16(25-2)12-10-15/h4-13H,3H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4423 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.6643	SlogP: 4.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0290099	Sterimol/B1: 2.99261	Sterimol/B2: 3.28158	Sterimol/B3: 5.61943
Sterimol/B4: 8.01478	Sterimol/L: 17.2572

Surface and Volume Properties
Accessible surface: 621.181	Positive charged surface: 421.623	Negative charged surface: 194.728	Volume: 339
Hydrophobic surface: 527.274	Hydrophilic surface: 93.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.