MMsINC Database Search


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

MMsINC code: MMs00928878

Type: Ionized
Formula: C₁₉H₃₂NO+

SMILES:

OC(CCCCC)(CC[NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H31NO/c1-2-3-8-13-19(21,18-11-6-4-7-12-18)14-17-20-15-9-5-10-16-20/h4,6-7,11-12,21H,2-3,5,8-10,13-17H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3689 kcal/mol

Physical Properties
Molecular Weight: 290.471 g/mol	logS: -4.05996	SlogP: 3.2249	Reactive groups: 0

Topological Properties
Globularity: 0.0963094	Sterimol/B1: 2.54414	Sterimol/B2: 3.56594	Sterimol/B3: 4.1824
Sterimol/B4: 8.45317	Sterimol/L: 17.6078

Surface and Volume Properties
Accessible surface: 604.516	Positive charged surface: 473.228	Negative charged surface: 131.288	Volume: 333.125
Hydrophobic surface: 540.087	Hydrophilic surface: 64.429

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

MMs00928877
CHEMDIV-ZINC04141793