MMsINC Database Search


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

MMsINC code: MMs01339675

Type: Tautomer
Formula: C₂₃H₂₆N₃+

SMILES:

[n+]1(ccccc1N1CCN(CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H26N3/c1-24-15-9-8-14-22(24)25-16-18-26(19-17-25)23(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23H,16-19H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.399 kcal/mol

Physical Properties
Molecular Weight: 344.482 g/mol	logS: -3.81756	SlogP: 3.8774	Reactive groups: 0

Topological Properties
Globularity: 0.16012	Sterimol/B1: 1.99093	Sterimol/B2: 5.81497	Sterimol/B3: 5.89424
Sterimol/B4: 6.68646	Sterimol/L: 14.9711

Surface and Volume Properties
Accessible surface: 617.113	Positive charged surface: 430.909	Negative charged surface: 186.204	Volume: 367.5
Hydrophobic surface: 569.277	Hydrophilic surface: 47.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01339674
ENAMINE-ZINC03265986