MMsINC Database Search


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

MMsINC code: MMs00523618

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)c1c2oc(nc2ccc1)C

InChI:

InChI=1/C18H17N3O4/c1-12-19-14-5-2-4-13(16(14)25-12)17(22)20-7-9-21(10-8-20)18(23)15-6-3-11-24-15/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.921 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.78221	SlogP: 2.32742	Reactive groups: 0

Topological Properties
Globularity: 0.0613861	Sterimol/B1: 2.232	Sterimol/B2: 2.5259	Sterimol/B3: 4.67321
Sterimol/B4: 8.14821	Sterimol/L: 17.3772

Surface and Volume Properties
Accessible surface: 581.505	Positive charged surface: 358.846	Negative charged surface: 222.659	Volume: 310
Hydrophobic surface: 466.818	Hydrophilic surface: 114.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.