MMsINC Database Search


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

MMsINC code: MMs02549214

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1CCc1cc(N)ccc1)C

InChI:

InChI=1/C16H17N3/c1-11-5-7-14-15(9-11)19-16(18-14)8-6-12-3-2-4-13(17)10-12/h2-5,7,9-10H,6,8,17H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0836 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.67121	SlogP: 2.65776	Reactive groups: 0

Topological Properties
Globularity: 0.0161957	Sterimol/B1: 2.58901	Sterimol/B2: 2.99117	Sterimol/B3: 3.15943
Sterimol/B4: 5.53005	Sterimol/L: 17.0561

Surface and Volume Properties
Accessible surface: 523.959	Positive charged surface: 356.367	Negative charged surface: 167.592	Volume: 263.75
Hydrophobic surface: 392.083	Hydrophilic surface: 131.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02549215
OAKWOOD-ZINC04243970