MMsINC Database Search


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

MMsINC code: MMs00657307

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)COc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C26H26N2O3/c1-26(2,3)20-12-14-21(15-13-20)30-17-24(29)27-16-18-8-10-19(11-9-18)25-28-22-6-4-5-7-23(22)31-25/h4-15H,16-17H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.569 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -8.71098	SlogP: 5.7539	Reactive groups: 0

Topological Properties
Globularity: 0.0277375	Sterimol/B1: 2.70574	Sterimol/B2: 3.88821	Sterimol/B3: 5.20893
Sterimol/B4: 6.09501	Sterimol/L: 23.8788

Surface and Volume Properties
Accessible surface: 761.909	Positive charged surface: 466.03	Negative charged surface: 295.879	Volume: 413.25
Hydrophobic surface: 607.553	Hydrophilic surface: 154.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.