MMsINC Database Search


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

MMsINC code: MMs02858271

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

n1cc(ccc1)\C=C\CCCCC

InChI:

InChI=1/C12H17N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h6-11H,2-5H2,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0615 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -3.30126	SlogP: 3.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0364918	Sterimol/B1: 2.76825	Sterimol/B2: 3.54151	Sterimol/B3: 3.55425
Sterimol/B4: 3.8065	Sterimol/L: 15.6793

Surface and Volume Properties
Accessible surface: 436.186	Positive charged surface: 323.418	Negative charged surface: 112.768	Volume: 205.625
Hydrophobic surface: 389.829	Hydrophilic surface: 46.357

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