MMsINC Database Search


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

MMsINC code: MMs03110057

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(C)c1ccccc1-c1nc(NCc2ccc(OC)cc2OC)c2c(n1)cccc2

InChI:

InChI=1/C24H23N3O3/c1-28-17-13-12-16(22(14-17)30-3)15-25-23-18-8-4-6-10-20(18)26-24(27-23)19-9-5-7-11-21(19)29-2/h4-14H,15H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.885 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -6.84684	SlogP: 5.2011	Reactive groups: 0

Topological Properties
Globularity: 0.085279	Sterimol/B1: 2.29442	Sterimol/B2: 5.3949	Sterimol/B3: 7.12535
Sterimol/B4: 7.80536	Sterimol/L: 19.1218

Surface and Volume Properties
Accessible surface: 705.598	Positive charged surface: 494.982	Negative charged surface: 199.439	Volume: 391
Hydrophobic surface: 651.23	Hydrophilic surface: 54.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.