MMsINC Database Search


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

MMsINC code: MMs01214924

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

o1cc(cc1)C(=O)NCCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H16N2O3/c1-11-2-4-13(5-3-11)17-14(18)6-8-16-15(19)12-7-9-20-10-12/h2-5,7,9-10H,6,8H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7084 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.48193	SlogP: 2.34662	Reactive groups: 0

Topological Properties
Globularity: 0.0114579	Sterimol/B1: 2.63965	Sterimol/B2: 2.71605	Sterimol/B3: 2.80659
Sterimol/B4: 4.78685	Sterimol/L: 19.3377

Surface and Volume Properties
Accessible surface: 541.519	Positive charged surface: 302.105	Negative charged surface: 239.415	Volume: 263.5
Hydrophobic surface: 438.706	Hydrophilic surface: 102.813

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.