MMsINC Database Search


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

MMsINC code: MMs01222780

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H25NO2/c1-13-6-7-16(10-14(13)2)19-12-15(18)11-17-8-4-3-5-9-17/h6-7,10,15,18H,3-5,8-9,11-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.666 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.80821	SlogP: 1.11194	Reactive groups: 0

Topological Properties
Globularity: 0.0329253	Sterimol/B1: 3.2409	Sterimol/B2: 3.44772	Sterimol/B3: 3.45814
Sterimol/B4: 5.23775	Sterimol/L: 17.3836

Surface and Volume Properties
Accessible surface: 550.643	Positive charged surface: 416.17	Negative charged surface: 134.473	Volume: 288.375
Hydrophobic surface: 499.959	Hydrophilic surface: 50.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01222779
ENAMINE-ZINC00064557