MMsINC Database Search


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

MMsINC code: MMs02039132

Type: Neutral
Formula: C₂₁H₂₅N₃+2

SMILES:

[nH+]1c2c([nH]c1C1CC[NH+](CC1)C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C21H23N3/c1-2-7-17(8-3-1)9-6-14-24-15-12-18(13-16-24)21-22-19-10-4-5-11-20(19)23-21/h1-11,18H,12-16H2,(H,22,23)/p+2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4047 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.2212	SlogP: 2.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0495655	Sterimol/B1: 2.78634	Sterimol/B2: 3.47368	Sterimol/B3: 3.58625
Sterimol/B4: 6.70417	Sterimol/L: 20.0626

Surface and Volume Properties
Accessible surface: 627.94	Positive charged surface: 440.322	Negative charged surface: 187.618	Volume: 342.625
Hydrophobic surface: 536.554	Hydrophilic surface: 91.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02039134
IFLAB-ZINC04315030