MMsINC Database Search


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

MMsINC code: MMs01016330

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(Cc1nc2c(n1CCOc1ccccc1OC)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C25H26N2O3/c1-18-12-13-19(2)24(16-18)30-17-25-26-20-8-4-5-9-21(20)27(25)14-15-29-23-11-7-6-10-22(23)28-3/h4-13,16H,14-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.784 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.87818	SlogP: 5.85254	Reactive groups: 0

Topological Properties
Globularity: 0.253907	Sterimol/B1: 2.83422	Sterimol/B2: 2.84571	Sterimol/B3: 6.87605
Sterimol/B4: 12.2338	Sterimol/L: 14.5927

Surface and Volume Properties
Accessible surface: 718.969	Positive charged surface: 464.991	Negative charged surface: 253.979	Volume: 405.25
Hydrophobic surface: 674.942	Hydrophilic surface: 44.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.