MMsINC Database Search


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

MMsINC code: MMs02675143

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N

InChI:

InChI=1/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4943 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.33278	SlogP: 1.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0810968	Sterimol/B1: 3.33286	Sterimol/B2: 4.02192	Sterimol/B3: 4.03392
Sterimol/B4: 4.56306	Sterimol/L: 14.4961

Surface and Volume Properties
Accessible surface: 490.865	Positive charged surface: 324.891	Negative charged surface: 165.974	Volume: 238.375
Hydrophobic surface: 362.533	Hydrophilic surface: 128.332

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.