MMsINC Database Search


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

MMsINC code: MMs03264910

Type: Neutral
Formula: C₁₄H₁₅N₂+

SMILES:

[n+]1(c2n(c3c(c2ccc1)cccc3)CC)C

InChI:

InChI=1/C14H15N2/c1-3-16-13-9-5-4-7-11(13)12-8-6-10-15(2)14(12)16/h4-10H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5409 kcal/mol

Physical Properties
Molecular Weight: 211.288 g/mol	logS: -4.06378	SlogP: 3.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0578245	Sterimol/B1: 2.06395	Sterimol/B2: 2.49942	Sterimol/B3: 3.76737
Sterimol/B4: 8.08142	Sterimol/L: 11.713

Surface and Volume Properties
Accessible surface: 418.497	Positive charged surface: 279.007	Negative charged surface: 128.594	Volume: 220.75
Hydrophobic surface: 362.353	Hydrophilic surface: 56.144

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: no related molecules available.