MMsINC Database Search


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

MMsINC code: MMs00264338

Type: Neutral
Formula: C₂₆H₂₃NO₂

SMILES:

O1c2c(-c3c(n(C)c(-c4ccc(OC)cc4)c3C)C1c1ccccc1)cccc2

InChI:

InChI=1/C26H23NO2/c1-17-23-21-11-7-8-12-22(21)29-26(19-9-5-4-6-10-19)25(23)27(2)24(17)18-13-15-20(28-3)16-14-18/h4-16,26H,1-3H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.168 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -6.84812	SlogP: 6.61262	Reactive groups: 0

Topological Properties
Globularity: 0.0831715	Sterimol/B1: 2.87454	Sterimol/B2: 3.21853	Sterimol/B3: 4.73479
Sterimol/B4: 9.28936	Sterimol/L: 17.2515

Surface and Volume Properties
Accessible surface: 637.737	Positive charged surface: 400.082	Negative charged surface: 237.655	Volume: 382.125
Hydrophobic surface: 605.265	Hydrophilic surface: 32.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.