MMsINC Database Search


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

MMsINC code: MMs00547429

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(CC)c1cc(ccc1OCC)CC(=O)Nc1ccc(cc1)C/C(=N\O)/N

InChI:

InChI=1/C20H25N3O4/c1-3-26-17-10-7-15(11-18(17)27-4-2)13-20(24)22-16-8-5-14(6-9-16)12-19(21)23-25/h5-11,25H,3-4,12-13H2,1-2H3,(H2,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.934 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.30033	SlogP: 2.95404	Reactive groups: 0

Topological Properties
Globularity: 0.0880986	Sterimol/B1: 2.42392	Sterimol/B2: 2.47844	Sterimol/B3: 6.44977
Sterimol/B4: 8.44264	Sterimol/L: 19.7317

Surface and Volume Properties
Accessible surface: 706.001	Positive charged surface: 507.301	Negative charged surface: 198.701	Volume: 365
Hydrophobic surface: 476.891	Hydrophilic surface: 229.11

Pharmacophoric Properties
Hydrogen bond donors: 3	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.