MMsINC Database Search


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

MMsINC code: MMs00484254

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N

InChI:

InChI=1/C14H20N2O3/c1-3-10(2)12(13(15)17)16-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,15,17)(H,16,18)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6663 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.13236	SlogP: 2.0792	Reactive groups: 0

Topological Properties
Globularity: 0.0961729	Sterimol/B1: 2.29273	Sterimol/B2: 2.60764	Sterimol/B3: 5.05565
Sterimol/B4: 6.71768	Sterimol/L: 15.3541

Surface and Volume Properties
Accessible surface: 533.619	Positive charged surface: 333.953	Negative charged surface: 199.666	Volume: 264.625
Hydrophobic surface: 353.603	Hydrophilic surface: 180.016

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

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.