MMsINC Database Search


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

MMsINC code: MMs02251751

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)CCN)Cc1ccccc1

InChI:

InChI=1/C12H16N2O3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.29 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.1616	SlogP: 0.14727	Reactive groups: 0

Topological Properties
Globularity: 0.127021	Sterimol/B1: 2.50158	Sterimol/B2: 3.20452	Sterimol/B3: 3.74305
Sterimol/B4: 8.94416	Sterimol/L: 12.4629

Surface and Volume Properties
Accessible surface: 471.897	Positive charged surface: 303.687	Negative charged surface: 168.21	Volume: 229.75
Hydrophobic surface: 287.414	Hydrophilic surface: 184.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.