MMsINC Database Search


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

MMsINC code: MMs01922248

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2ncccc2)cc1)CCCC

InChI:

InChI=1/C19H21N3O4/c1-2-3-12-26-19(25)14-7-9-15(10-8-14)22-18(24)17(23)21-13-16-6-4-5-11-20-16/h4-11H,2-3,12-13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5917 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.84815	SlogP: 2.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0217036	Sterimol/B1: 3.31322	Sterimol/B2: 3.89098	Sterimol/B3: 3.9318
Sterimol/B4: 4.18644	Sterimol/L: 23.4813

Surface and Volume Properties
Accessible surface: 678.882	Positive charged surface: 444.042	Negative charged surface: 234.84	Volume: 341.375
Hydrophobic surface: 502.388	Hydrophilic surface: 176.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.