MMsINC Database Search


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

MMsINC code: MMs03158325

Type: Neutral
Formula: C₂₆H₂₅N

SMILES:

N(Cc1c2c(ccc1)cccc2)(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C26H25N/c1-3-10-22(11-4-1)18-19-27(20-23-12-5-2-6-13-23)21-25-16-9-15-24-14-7-8-17-26(24)25/h1-17H,18-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.388 kcal/mol

Physical Properties
Molecular Weight: 351.493 g/mol	logS: -6.73148	SlogP: 6.61747	Reactive groups: 0

Topological Properties
Globularity: 0.0537197	Sterimol/B1: 2.80966	Sterimol/B2: 3.33937	Sterimol/B3: 3.96705
Sterimol/B4: 8.91582	Sterimol/L: 16.0093

Surface and Volume Properties
Accessible surface: 619.532	Positive charged surface: 338.694	Negative charged surface: 271.943	Volume: 376.75
Hydrophobic surface: 604.58	Hydrophilic surface: 14.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03158326
PUBCHEM-ZINC04695049