MMsINC Database Search


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

MMsINC code: MMs01631395

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)/C(=N\NC(=O)c1ccc(N(CC)CC)cc1)/CC

InChI:

InChI=1/C22H29N3O3/c1-6-19(17-11-14-20(27-4)21(15-17)28-5)23-24-22(26)16-9-12-18(13-10-16)25(7-2)8-3/h9-15H,6-8H2,1-5H3,(H,24,26)/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.059 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -4.72867	SlogP: 4.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0231545	Sterimol/B1: 1.99214	Sterimol/B2: 2.51686	Sterimol/B3: 4.88216
Sterimol/B4: 8.50693	Sterimol/L: 21.0461

Surface and Volume Properties
Accessible surface: 718.229	Positive charged surface: 505.26	Negative charged surface: 212.969	Volume: 392.625
Hydrophobic surface: 570.432	Hydrophilic surface: 147.797

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.