MMsINC Database Search


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

MMsINC code: MMs00836629

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2c(n(C)c1-c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C16H17N3/c1-18(2)13-10-8-12(9-11-13)16-17-14-6-4-5-7-15(14)19(16)3/h4-11H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1662 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.28727	SlogP: 3.0846	Reactive groups: 0

Topological Properties
Globularity: 0.0467447	Sterimol/B1: 2.18272	Sterimol/B2: 2.32729	Sterimol/B3: 4.27002
Sterimol/B4: 6.32056	Sterimol/L: 16.021

Surface and Volume Properties
Accessible surface: 504.683	Positive charged surface: 385.574	Negative charged surface: 119.11	Volume: 267.875
Hydrophobic surface: 444.591	Hydrophilic surface: 60.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules

MMs00836630
CHEMDIV-ZINC00184673