MMsINC Database Search


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

MMsINC code: MMs00895750

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1CCN(CC1)C(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C20H19N3O4/c1-26-15-6-4-5-14(13-15)23-19(24)17-8-3-2-7-16(17)18(21-23)20(25)22-9-11-27-12-10-22/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.724 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.31776	SlogP: 1.9185	Reactive groups: 0

Topological Properties
Globularity: 0.115179	Sterimol/B1: 3.07531	Sterimol/B2: 5.08659	Sterimol/B3: 5.39977
Sterimol/B4: 7.76974	Sterimol/L: 15.0225

Surface and Volume Properties
Accessible surface: 612.637	Positive charged surface: 420.152	Negative charged surface: 192.486	Volume: 336.75
Hydrophobic surface: 526.249	Hydrophilic surface: 86.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.