MMsINC Database Search


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

MMsINC code: MMs00857289

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C26H23NO4/c1-16-5-7-19(8-6-16)26(29)31-22-13-14-24-23(15-22)25(18(3)28)17(2)27(24)20-9-11-21(30-4)12-10-20/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.608 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.65667	SlogP: 5.67774	Reactive groups: 0

Topological Properties
Globularity: 0.0471432	Sterimol/B1: 3.44185	Sterimol/B2: 4.11074	Sterimol/B3: 4.26657
Sterimol/B4: 8.17747	Sterimol/L: 21.0293

Surface and Volume Properties
Accessible surface: 720.674	Positive charged surface: 429.917	Negative charged surface: 285.996	Volume: 402.875
Hydrophobic surface: 639.924	Hydrophilic surface: 80.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.