MMsINC Database Search


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

MMsINC code: MMs02101077

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

OCC(NC(=O)NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C16H24N2O2/c19-12-15(11-13-7-3-1-4-8-13)18-16(20)17-14-9-5-2-6-10-14/h1,3-4,7-8,14-15,19H,2,5-6,9-12H2,(H2,17,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.095 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.7023	SlogP: 2.22187	Reactive groups: 1

Topological Properties
Globularity: 0.0822613	Sterimol/B1: 2.54226	Sterimol/B2: 3.33054	Sterimol/B3: 3.68189
Sterimol/B4: 8.7657	Sterimol/L: 14.4412

Surface and Volume Properties
Accessible surface: 548.309	Positive charged surface: 393.708	Negative charged surface: 154.6	Volume: 287.625
Hydrophobic surface: 460.429	Hydrophilic surface: 87.88

Pharmacophoric Properties
Hydrogen bond donors: 3	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.