MMsINC Database Search


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

MMsINC code: MMs00439535

Type: Neutral
Formula: C₂₆H₂₁NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)c1ccc(NCc2ccc(O)cc2)cc1

InChI:

InChI=1/C26H21NO2/c28-21-15-9-18(10-16-21)17-27-20-13-11-19(12-14-20)26-22-5-1-3-7-24(22)29-25-8-4-2-6-23(25)26/h1-16,26-28H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.667 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -6.58163	SlogP: 6.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0825365	Sterimol/B1: 2.42721	Sterimol/B2: 4.08937	Sterimol/B3: 4.41666
Sterimol/B4: 9.61254	Sterimol/L: 17.3908

Surface and Volume Properties
Accessible surface: 668.049	Positive charged surface: 386.031	Negative charged surface: 282.018	Volume: 379.5
Hydrophobic surface: 598.175	Hydrophilic surface: 69.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.