MMsINC Database Search


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

MMsINC code: MMs02578804

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O1c2c(cc(OC)cc2)/C(=N/c2ccc(cc2)C(OC(C)C)=O)/C=C1c1ccccc1

InChI:

InChI=1/C26H23NO4/c1-17(2)30-26(28)19-9-11-20(12-10-19)27-23-16-25(18-7-5-4-6-8-18)31-24-14-13-21(29-3)15-22(23)24/h4-17H,1-3H3/b27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.121 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -7.55365	SlogP: 5.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0344744	Sterimol/B1: 2.54405	Sterimol/B2: 4.83562	Sterimol/B3: 6.10578
Sterimol/B4: 7.52146	Sterimol/L: 19.1717

Surface and Volume Properties
Accessible surface: 726.996	Positive charged surface: 459.989	Negative charged surface: 267.007	Volume: 405.25
Hydrophobic surface: 633.319	Hydrophilic surface: 93.677

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.