MMsINC Database Search


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

MMsINC code: MMs02303968

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH+]1(CC1c1ccccc1)C(C)(C)C

InChI:

InChI=1/C12H17N/c1-12(2,3)13-9-11(13)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/p+1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.444 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.36241	SlogP: 1.5202	Reactive groups: 1

Topological Properties
Globularity: 0.116305	Sterimol/B1: 2.36022	Sterimol/B2: 3.23212	Sterimol/B3: 3.9347
Sterimol/B4: 5.61353	Sterimol/L: 12.3296

Surface and Volume Properties
Accessible surface: 406.097	Positive charged surface: 277.334	Negative charged surface: 128.763	Volume: 208.625
Hydrophobic surface: 350.645	Hydrophilic surface: 55.452

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

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

MMs02303969
NCID-ZINC01667849