MMsINC Database Search


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

MMsINC code: MMs00106660

Type: Tautomer
Formula: C₁₇H₂₃N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C17H21N3/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17/h1-9H,10-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.291 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -1.91696	SlogP: 0.098	Reactive groups: 0

Topological Properties
Globularity: 0.08957	Sterimol/B1: 2.4097	Sterimol/B2: 3.36851	Sterimol/B3: 4.65597
Sterimol/B4: 5.43849	Sterimol/L: 16.4626

Surface and Volume Properties
Accessible surface: 539.799	Positive charged surface: 402.948	Negative charged surface: 136.851	Volume: 295.25
Hydrophobic surface: 500.481	Hydrophilic surface: 39.318

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:

MMs00106659
ASINEX-ZINC00278698