MMsINC Database Search


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

MMsINC code: MMs02881886

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCCCC

InChI:

InChI=1/C16H24N2O2/c1-2-3-8-17-16(19)15-6-4-14(5-7-15)13-18-9-11-20-12-10-18/h4-7H,2-3,8-13H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0333 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.71375	SlogP: 0.898	Reactive groups: 0

Topological Properties
Globularity: 0.0463697	Sterimol/B1: 3.21617	Sterimol/B2: 3.59099	Sterimol/B3: 3.63015
Sterimol/B4: 5.93291	Sterimol/L: 18.9517

Surface and Volume Properties
Accessible surface: 571.599	Positive charged surface: 448.369	Negative charged surface: 123.23	Volume: 297.125
Hydrophobic surface: 467.727	Hydrophilic surface: 103.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02881885
PUBCHEM-ZINC02179274