MMsINC Database Search


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

MMsINC code: MMs02334587

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

Nc1ccccc1C1CCCCC1

InChI:

InChI=1/C12H17N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5652 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -3.74029	SlogP: 3.3165	Reactive groups: 0

Topological Properties
Globularity: 0.162383	Sterimol/B1: 2.52549	Sterimol/B2: 3.53226	Sterimol/B3: 3.75391
Sterimol/B4: 6.00918	Sterimol/L: 12.0327

Surface and Volume Properties
Accessible surface: 391.383	Positive charged surface: 280.798	Negative charged surface: 110.585	Volume: 195.375
Hydrophobic surface: 340.125	Hydrophilic surface: 51.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.