MMsINC Database Search


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

MMsINC code: MMs00749896

Type: Ionized
Formula: C₁₅H₂₆NO₂+

SMILES:

O(CCC[NH+](CC)CC)c1cc(OCC)ccc1

InChI:

InChI=1/C15H25NO2/c1-4-16(5-2)11-8-12-18-15-10-7-9-14(13-15)17-6-3/h7,9-10,13H,4-6,8,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.711 kcal/mol

Physical Properties
Molecular Weight: 252.378 g/mol	logS: -2.54254	SlogP: 1.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0467877	Sterimol/B1: 2.12672	Sterimol/B2: 3.56937	Sterimol/B3: 5.22946
Sterimol/B4: 5.58517	Sterimol/L: 17.7975

Surface and Volume Properties
Accessible surface: 570.608	Positive charged surface: 432.016	Negative charged surface: 138.592	Volume: 287
Hydrophobic surface: 480.502	Hydrophilic surface: 90.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00749895
CHEMBRIDGE-ZINC03001201