MMsINC Database Search


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

MMsINC code: MMs00343280

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

o1cccc1C(=O)NCCNC(=O)c1ccccc1

InChI:

InChI=1/C14H14N2O3/c17-13(11-5-2-1-3-6-11)15-8-9-16-14(18)12-7-4-10-19-12/h1-7,10H,8-9H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4967 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.22305	SlogP: 1.4394	Reactive groups: 0

Topological Properties
Globularity: 0.00450427	Sterimol/B1: 2.37334	Sterimol/B2: 2.37705	Sterimol/B3: 3.41365
Sterimol/B4: 4.51857	Sterimol/L: 18.3959

Surface and Volume Properties
Accessible surface: 508.97	Positive charged surface: 282.148	Negative charged surface: 226.822	Volume: 248.25
Hydrophobic surface: 405.626	Hydrophilic surface: 103.344

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

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.