MMsINC Database Search


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

MMsINC code: MMs01647556

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(c1cc(ccc1)C(=O)N1CC(=O)NCC1)c1ccccc1

InChI:

InChI=1/C17H16N2O3/c20-16-12-19(10-9-18-16)17(21)13-5-4-8-15(11-13)22-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.416 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.52914	SlogP: 2.0509	Reactive groups: 0

Topological Properties
Globularity: 0.119296	Sterimol/B1: 2.31564	Sterimol/B2: 3.88712	Sterimol/B3: 4.82923
Sterimol/B4: 6.70536	Sterimol/L: 15.0642

Surface and Volume Properties
Accessible surface: 528.389	Positive charged surface: 325.716	Negative charged surface: 202.672	Volume: 279
Hydrophobic surface: 415.519	Hydrophilic surface: 112.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.