MMsINC Database Search


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

MMsINC code: MMs03785106

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OCC(NC(=O)c1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H18N2O3/c20-12-15(19-16(21)14-9-5-2-6-10-14)17(22)18-11-13-7-3-1-4-8-13/h1-10,15,20H,11-12H2,(H,18,22)(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9666 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.26894	SlogP: 1.3601	Reactive groups: 0

Topological Properties
Globularity: 0.064625	Sterimol/B1: 3.24204	Sterimol/B2: 3.7457	Sterimol/B3: 3.9107
Sterimol/B4: 4.00881	Sterimol/L: 18.532

Surface and Volume Properties
Accessible surface: 576.188	Positive charged surface: 339.027	Negative charged surface: 237.161	Volume: 292
Hydrophobic surface: 455.634	Hydrophilic surface: 120.554

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