MMsINC Database Search


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

MMsINC code: MMs02255249

Type: Tautomer
Formula: C₁₃H₂₃N₃+2

SMILES:

[nH+]1ccccc1N(CC[NH+]1CCCCC1)C

InChI:

InChI=1/C13H21N3/c1-15(13-7-3-4-8-14-13)11-12-16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7712 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -0.96867	SlogP: 0.0057	Reactive groups: 0

Topological Properties
Globularity: 0.107482	Sterimol/B1: 1.969	Sterimol/B2: 3.05403	Sterimol/B3: 4.23541
Sterimol/B4: 6.55936	Sterimol/L: 14.7278

Surface and Volume Properties
Accessible surface: 486.385	Positive charged surface: 410.887	Negative charged surface: 75.4984	Volume: 249.5
Hydrophobic surface: 419.781	Hydrophilic surface: 66.604

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:

MMs02255248
NCID-ZINC01602373