MMsINC Database Search


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

MMsINC code: MMs00913916

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1nc2c(cc(NC(=O)c3ccc(OCC)cc3)cc2)c(c1)C

InChI:

InChI=1/C23H25N3O3/c1-3-29-19-7-4-17(5-8-19)23(27)24-18-6-9-21-20(15-18)16(2)14-22(25-21)26-10-12-28-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.522 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -5.32507	SlogP: 4.03082	Reactive groups: 0

Topological Properties
Globularity: 0.0140304	Sterimol/B1: 2.75616	Sterimol/B2: 3.32236	Sterimol/B3: 4.30206
Sterimol/B4: 5.04293	Sterimol/L: 22.3635

Surface and Volume Properties
Accessible surface: 691.816	Positive charged surface: 478.895	Negative charged surface: 206.957	Volume: 383
Hydrophobic surface: 584.007	Hydrophilic surface: 107.809

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.