MMsINC Database Search


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

MMsINC code: MMs02360491

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)C(NC1CCCCC1)CCc1ccccc1

InChI:

InChI=1/C16H23NO2/c18-16(19)15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9871 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.8556	SlogP: 2.99467	Reactive groups: 0

Topological Properties
Globularity: 0.106223	Sterimol/B1: 2.90309	Sterimol/B2: 3.41652	Sterimol/B3: 3.87627
Sterimol/B4: 7.02114	Sterimol/L: 15.442

Surface and Volume Properties
Accessible surface: 524.471	Positive charged surface: 347.03	Negative charged surface: 177.441	Volume: 275.375
Hydrophobic surface: 432.589	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.