MMsINC Database Search


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

MMsINC code: MMs03263386

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

Nc1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C11H17N/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.778 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -3.28581	SlogP: 2.87472	Reactive groups: 0

Topological Properties
Globularity: 0.119006	Sterimol/B1: 2.34593	Sterimol/B2: 3.62005	Sterimol/B3: 3.62754
Sterimol/B4: 5.99419	Sterimol/L: 10.8491

Surface and Volume Properties
Accessible surface: 382.104	Positive charged surface: 257.503	Negative charged surface: 124.601	Volume: 190.25
Hydrophobic surface: 279.471	Hydrophilic surface: 102.633

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.