MMsINC Database Search


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

MMsINC code: MMs01883099

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OCC(C)=C)cc1O)N)c1ccccc1OCC

InChI:

InChI=1/C22H23N3O4/c1-4-27-18-7-5-6-8-19(18)29-20-12-24-22(23)25-21(20)16-10-9-15(11-17(16)26)28-13-14(2)3/h5-12,26H,2,4,13H2,1,3H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6053 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.36745	SlogP: 4.5773	Reactive groups: 0

Topological Properties
Globularity: 0.157747	Sterimol/B1: 2.14419	Sterimol/B2: 2.57567	Sterimol/B3: 8.69682
Sterimol/B4: 9.09	Sterimol/L: 16.625

Surface and Volume Properties
Accessible surface: 696.489	Positive charged surface: 461.809	Negative charged surface: 231.731	Volume: 376.625
Hydrophobic surface: 481.779	Hydrophilic surface: 214.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.