MMsINC Database Search


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

MMsINC code: MMs01047034

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O1c2c(N(CC1CC)C(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C16H22N2O2/c1-2-13-11-18(14-9-5-6-10-15(14)20-13)16(19)17-12-7-3-4-8-12/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7336 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.00632	SlogP: 3.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0797288	Sterimol/B1: 2.51636	Sterimol/B2: 3.01248	Sterimol/B3: 3.97036
Sterimol/B4: 9.50891	Sterimol/L: 13.9843

Surface and Volume Properties
Accessible surface: 527.732	Positive charged surface: 376.188	Negative charged surface: 151.544	Volume: 280
Hydrophobic surface: 476.396	Hydrophilic surface: 51.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.