MMsINC Database Search


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

MMsINC code: MMs01513187

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCC(=O)NCc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-22-15-10-6-5-9-14(15)17(21)19-12-16(20)18-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7295 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.52186	SlogP: 2.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0292481	Sterimol/B1: 2.56194	Sterimol/B2: 3.61707	Sterimol/B3: 3.61768
Sterimol/B4: 7.37063	Sterimol/L: 18.277

Surface and Volume Properties
Accessible surface: 577.33	Positive charged surface: 376.248	Negative charged surface: 201.082	Volume: 290.875
Hydrophobic surface: 478.081	Hydrophilic surface: 99.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.