MMsINC Database Search


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

MMsINC code: MMs00094536

Type: Tautomer
Formula: C₂₃H₃₄N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22/h1-10,23H,11-20H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.983 kcal/mol

Physical Properties
Molecular Weight: 352.546 g/mol	logS: -3.44806	SlogP: -0.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0811476	Sterimol/B1: 2.45495	Sterimol/B2: 3.32211	Sterimol/B3: 4.39136
Sterimol/B4: 7.45395	Sterimol/L: 17.71

Surface and Volume Properties
Accessible surface: 670.741	Positive charged surface: 501.461	Negative charged surface: 169.28	Volume: 394.375
Hydrophobic surface: 615.53	Hydrophilic surface: 55.211

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:

Parent related molecule:

MMs00094535
ASINEX-ZINC00227239