MMsINC Database Search


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

MMsINC code: MMs02634522

Type: Neutral
Formula: C₉H₁₃N₂+

SMILES:

[n+]1(ccc(cc1N)C)CC=C

InChI:

InChI=1/C9H12N2/c1-3-5-11-6-4-8(2)7-9(11)10/h3-4,6-7,10H,1,5H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2949 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -0.99865	SlogP: 1.31712	Reactive groups: 0

Topological Properties
Globularity: 0.0840494	Sterimol/B1: 2.81721	Sterimol/B2: 3.18445	Sterimol/B3: 3.48689
Sterimol/B4: 4.74458	Sterimol/L: 11.3925

Surface and Volume Properties
Accessible surface: 364.705	Positive charged surface: 249.205	Negative charged surface: 115.5	Volume: 166.5
Hydrophobic surface: 240.775	Hydrophilic surface: 123.93

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.