MMsINC Database Search


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

MMsINC code: MMs02617705

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C1CC(=O)N(C1)CC(=O)N

InChI:

InChI=1/C13H16N2O3/c1-18-11-4-2-9(3-5-11)10-6-13(17)15(7-10)8-12(14)16/h2-5,10H,6-8H2,1H3,(H2,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.276 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.72075	SlogP: 0.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0770597	Sterimol/B1: 2.57393	Sterimol/B2: 3.37679	Sterimol/B3: 3.77336
Sterimol/B4: 5.96531	Sterimol/L: 14.8956

Surface and Volume Properties
Accessible surface: 476.676	Positive charged surface: 334.837	Negative charged surface: 141.839	Volume: 237.875
Hydrophobic surface: 318.902	Hydrophilic surface: 157.774

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.