MMsINC Database Search


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

MMsINC code: MMs01966001

Type: Neutral
Formula: C₂₆H₂₅NO₃

SMILES:

O1c2c(cc(CNc3ccccc3C)c(O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C26H25NO3/c1-16-9-7-8-12-23(16)27-15-20-14-21-17(2)22(13-19-10-5-4-6-11-19)26(29)30-25(21)18(3)24(20)28/h4-12,14,27-28H,13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.62 kcal/mol

Physical Properties
Molecular Weight: 399.49 g/mol	logS: -6.46371	SlogP: 5.82271	Reactive groups: 0

Topological Properties
Globularity: 0.116011	Sterimol/B1: 2.19737	Sterimol/B2: 3.95896	Sterimol/B3: 6.56849
Sterimol/B4: 7.7352	Sterimol/L: 18.1982

Surface and Volume Properties
Accessible surface: 685.124	Positive charged surface: 410.853	Negative charged surface: 274.271	Volume: 396.75
Hydrophobic surface: 601.605	Hydrophilic surface: 83.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.