MMsINC Database Search


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

MMsINC code: MMs00455588

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

OC=1c2c(N(CC)C(=O)C=1CCCC)cc(cc2)C

InChI:

InChI=1/C16H21NO2/c1-4-6-7-13-15(18)12-9-8-11(3)10-14(12)17(5-2)16(13)19/h8-10,18H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8418 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -4.14702	SlogP: 3.82082	Reactive groups: 0

Topological Properties
Globularity: 0.0671645	Sterimol/B1: 2.15834	Sterimol/B2: 4.32556	Sterimol/B3: 4.46569
Sterimol/B4: 5.89674	Sterimol/L: 15.522

Surface and Volume Properties
Accessible surface: 509.176	Positive charged surface: 350.949	Negative charged surface: 158.227	Volume: 269
Hydrophobic surface: 411.267	Hydrophilic surface: 97.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.