MMsINC Database Search


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

MMsINC code: MMs02260142

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

OC(C(NCCCC)(C)C)c1ccccc1

InChI:

InChI=1/C14H23NO/c1-4-5-11-15-14(2,3)13(16)12-9-7-6-8-10-12/h6-10,13,15-16H,4-5,11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3149 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -2.62146	SlogP: 2.9838	Reactive groups: 0

Topological Properties
Globularity: 0.141124	Sterimol/B1: 3.26903	Sterimol/B2: 3.67476	Sterimol/B3: 3.77882
Sterimol/B4: 6.44448	Sterimol/L: 13.2065

Surface and Volume Properties
Accessible surface: 471.47	Positive charged surface: 319.456	Negative charged surface: 152.014	Volume: 249.625
Hydrophobic surface: 379.442	Hydrophilic surface: 92.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs02260143
NCID-ZINC01608710