MMsINC Database Search


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

MMsINC code: MMs00135176

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(O)c1n(C)c(nc1)CCC

InChI:

InChI=1/C16H22N2O2/c1-4-6-15-17-11-14(18(15)3)16(19)12-7-9-13(10-8-12)20-5-2/h7-11,16,19H,4-6H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8644 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.66182	SlogP: 3.30767	Reactive groups: 0

Topological Properties
Globularity: 0.0921033	Sterimol/B1: 2.77085	Sterimol/B2: 3.11805	Sterimol/B3: 4.51988
Sterimol/B4: 6.34268	Sterimol/L: 17.7621

Surface and Volume Properties
Accessible surface: 540.012	Positive charged surface: 389.127	Negative charged surface: 150.885	Volume: 289
Hydrophobic surface: 429.575	Hydrophilic surface: 110.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.