MMsINC Database Search


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

MMsINC code: MMs03251089

Type: Neutral
Formula: C₈H₁₀N+

SMILES:

[n+]1(cc(ccc1)C=C)C

InChI:

InChI=1/C8H10N/c1-3-8-5-4-6-9(2)7-8/h3-7H,1H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0628 kcal/mol

Physical Properties
Molecular Weight: 120.175 g/mol	logS: -0.7796	SlogP: 1.5133	Reactive groups: 0

Topological Properties
Globularity: 0.0157111	Sterimol/B1: 2.10227	Sterimol/B2: 2.51314	Sterimol/B3: 2.70682
Sterimol/B4: 5.29757	Sterimol/L: 10.6941

Surface and Volume Properties
Accessible surface: 320.576	Positive charged surface: 230.901	Negative charged surface: 89.6749	Volume: 137.625
Hydrophobic surface: 225.356	Hydrophilic surface: 95.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.