MMsINC Database Search


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

MMsINC code: MMs01916583

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O(CC)c1cc2nc(nc(N3CCCCC3)c2cc1OC)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H29N3O4/c1-5-31-22-15-18-17(14-21(22)30-4)24(27-11-7-6-8-12-27)26-23(25-18)16-9-10-19(28-2)20(13-16)29-3/h9-10,13-15H,5-8,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.949 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -6.34163	SlogP: 4.7116	Reactive groups: 0

Topological Properties
Globularity: 0.0429428	Sterimol/B1: 2.46088	Sterimol/B2: 3.62394	Sterimol/B3: 3.62425
Sterimol/B4: 13.455	Sterimol/L: 18.2114

Surface and Volume Properties
Accessible surface: 743.665	Positive charged surface: 591.545	Negative charged surface: 141.829	Volume: 418
Hydrophobic surface: 655.354	Hydrophilic surface: 88.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.