MMsINC Database Search


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

MMsINC code: MMs01829132

Type: Neutral
Formula: C₂₃H₂₁N₂+

SMILES:

[nH+]1c(c([nH]c1-c1cc(ccc1C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N2/c1-16-13-14-17(2)20(15-16)23-24-21(18-9-5-3-6-10-18)22(25-23)19-11-7-4-8-12-19/h3-15H,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3912 kcal/mol

Physical Properties
Molecular Weight: 325.435 g/mol	logS: -8.38857	SlogP: 5.44664	Reactive groups: 0

Topological Properties
Globularity: 0.103131	Sterimol/B1: 2.59252	Sterimol/B2: 4.61561	Sterimol/B3: 5.10719
Sterimol/B4: 7.73111	Sterimol/L: 14.6939

Surface and Volume Properties
Accessible surface: 608.518	Positive charged surface: 370.22	Negative charged surface: 238.298	Volume: 345.75
Hydrophobic surface: 572.689	Hydrophilic surface: 35.829

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

MMs01829133
IBS-ZINC02309597