MMsINC Database Search


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

MMsINC code: MMs03262907

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[n+]1(CC=C)c(cccc1C)C

InChI:

InChI=1/C10H14N/c1-4-8-11-9(2)6-5-7-10(11)3/h4-7H,1,8H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7886 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.11937	SlogP: 2.04334	Reactive groups: 0

Topological Properties
Globularity: 0.144594	Sterimol/B1: 1.97104	Sterimol/B2: 2.57637	Sterimol/B3: 3.40682
Sterimol/B4: 6.89988	Sterimol/L: 10.2677

Surface and Volume Properties
Accessible surface: 352.665	Positive charged surface: 219.24	Negative charged surface: 133.425	Volume: 171.25
Hydrophobic surface: 290.332	Hydrophilic surface: 62.333

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.