MMsINC Database Search


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MMsINC code: MMs03158326

Type: Ionized
Formula: C₂₆H₂₆N+

SMILES:

[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0404 kcal/mol

Physical Properties
Molecular Weight: 352.501 g/mol	logS: -6.70709	SlogP: 5.20037	Reactive groups: 0

Topological Properties
Globularity: 0.063391	Sterimol/B1: 2.72794	Sterimol/B2: 3.33556	Sterimol/B3: 4.17233
Sterimol/B4: 9.43636	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 642.1	Positive charged surface: 363.368	Negative charged surface: 268.646	Volume: 388.625
Hydrophobic surface: 625.859	Hydrophilic surface: 16.241

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

Parent related molecule:

MMs03158325
PUBCHEM-ZINC04695049