MMsINC Database Search


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

MMsINC code: MMs02342025

Type: Neutral
Formula: C₂₆H₂₅NO₂

SMILES:

o1c2c(cccc2)c(c1-c1ccccc1)-c1ccc(OCCN2CCCC2)cc1

InChI:

InChI=1/C26H25NO2/c1-2-8-21(9-3-1)26-25(23-10-4-5-11-24(23)29-26)20-12-14-22(15-13-20)28-19-18-27-16-6-7-17-27/h1-5,8-15H,6-7,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.664 kcal/mol

Physical Properties
Molecular Weight: 383.491 g/mol	logS: -8.15242	SlogP: 6.2414	Reactive groups: 0

Topological Properties
Globularity: 0.0507101	Sterimol/B1: 2.56402	Sterimol/B2: 3.46674	Sterimol/B3: 3.50579
Sterimol/B4: 11.2977	Sterimol/L: 18.1375

Surface and Volume Properties
Accessible surface: 698.562	Positive charged surface: 471.894	Negative charged surface: 222.406	Volume: 393.375
Hydrophobic surface: 683.423	Hydrophilic surface: 15.139

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02342026
NCID-ZINC01716411