MMsINC Database Search


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

MMsINC code: MMs01969677

Type: Neutral
Formula: C₁₉H₂₃N₃O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCC(=O)NCCCOC)C(=O)c1c2)CC

InChI:

InChI=1/C19H23N3O6/c1-3-22-10-13(19(25)21-9-17(23)20-5-4-6-26-2)18(24)12-7-15-16(8-14(12)22)28-11-27-15/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8572 kcal/mol

Physical Properties
Molecular Weight: 389.408 g/mol	logS: -3.02006	SlogP: 0.5907	Reactive groups: 1

Topological Properties
Globularity: 0.0111244	Sterimol/B1: 2.03729	Sterimol/B2: 2.15756	Sterimol/B3: 3.41323
Sterimol/B4: 8.81071	Sterimol/L: 21.4659

Surface and Volume Properties
Accessible surface: 678.285	Positive charged surface: 507.872	Negative charged surface: 170.413	Volume: 356.625
Hydrophobic surface: 458.626	Hydrophilic surface: 219.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.