MMsINC Database Search


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

MMsINC code: MMs02253486

Type: Neutral
Formula: C₁₄H₂₄NO+

SMILES:

OCCC[N+](Cc1cccc(C)c1C)(C)C

InChI:

InChI=1/C14H24NO/c1-12-7-5-8-14(13(12)2)11-15(3,4)9-6-10-16/h5,7-8,16H,6,9-11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9916 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.07302	SlogP: 2.52864	Reactive groups: 0

Topological Properties
Globularity: 0.0879018	Sterimol/B1: 2.51905	Sterimol/B2: 2.55807	Sterimol/B3: 3.81161
Sterimol/B4: 6.04734	Sterimol/L: 14.6737

Surface and Volume Properties
Accessible surface: 460.188	Positive charged surface: 345.119	Negative charged surface: 115.068	Volume: 248.25
Hydrophobic surface: 372.973	Hydrophilic surface: 87.215

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