MMsINC Database Search


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

MMsINC code: MMs02339157

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

Oc1cc(C)c(cc1C(C)C)C[NH+]1CCCCC1

InChI:

InChI=1/C16H25NO/c1-12(2)15-10-14(13(3)9-16(15)18)11-17-7-5-4-6-8-17/h9-10,12,18H,4-8,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.083 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -3.28897	SlogP: 2.65922	Reactive groups: 0

Topological Properties
Globularity: 0.11011	Sterimol/B1: 2.3462	Sterimol/B2: 3.40124	Sterimol/B3: 3.64683
Sterimol/B4: 7.78741	Sterimol/L: 13.816

Surface and Volume Properties
Accessible surface: 507.252	Positive charged surface: 380.391	Negative charged surface: 126.861	Volume: 281.375
Hydrophobic surface: 420.966	Hydrophilic surface: 86.286

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:

Parent related molecule:

MMs02339156
NCID-ZINC01712460