MMsINC Database Search


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

MMsINC code: MMs03416210

Type: Ionized
Formula: C₁₅H₂₆NO₂+

SMILES:

Oc1ccc(cc1)CC([NH+](CCCCO)CC)C

InChI:

InChI=1/C15H25NO2/c1-3-16(10-4-5-11-17)13(2)12-14-6-8-15(18)9-7-14/h6-9,13,17-18H,3-5,10-12H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4926 kcal/mol

Physical Properties
Molecular Weight: 252.378 g/mol	logS: -1.78688	SlogP: 1.00047	Reactive groups: 0

Topological Properties
Globularity: 0.256916	Sterimol/B1: 2.47519	Sterimol/B2: 3.87214	Sterimol/B3: 6.39799
Sterimol/B4: 6.77625	Sterimol/L: 13.6981

Surface and Volume Properties
Accessible surface: 515.741	Positive charged surface: 372.849	Negative charged surface: 142.892	Volume: 281.5
Hydrophobic surface: 372.986	Hydrophilic surface: 142.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03416209
PUBCHEM-ZINC05850019