MMsINC Database Search


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

MMsINC code: MMs02519155

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1cc(NN=Nc2cc(ccc2)C(OCC)=O)ccc1)CC

InChI:

InChI=1/C18H19N3O4/c1-3-24-17(22)13-7-5-9-15(11-13)19-21-20-16-10-6-8-14(12-16)18(23)25-4-2/h5-12H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4583 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.39285	SlogP: 4.1508	Reactive groups: 0

Topological Properties
Globularity: 0.00362393	Sterimol/B1: 2.37574	Sterimol/B2: 2.37611	Sterimol/B3: 3.82623
Sterimol/B4: 4.51907	Sterimol/L: 24.105

Surface and Volume Properties
Accessible surface: 658.224	Positive charged surface: 402.657	Negative charged surface: 255.567	Volume: 328.5
Hydrophobic surface: 511.486	Hydrophilic surface: 146.738

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.