MMsINC Database Search


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

MMsINC code: MMs03339858

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)NN\C=C(\C)/c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-13(14-5-3-2-4-6-14)12-19-20-18(21)15-7-8-16-17(11-15)23-10-9-22-16/h2-8,11-12,19H,9-10H2,1H3,(H,20,21)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.479 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.53532	SlogP: 2.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0230584	Sterimol/B1: 1.969	Sterimol/B2: 2.91057	Sterimol/B3: 3.84493
Sterimol/B4: 6.52721	Sterimol/L: 19.2168

Surface and Volume Properties
Accessible surface: 586.174	Positive charged surface: 364.728	Negative charged surface: 221.446	Volume: 303.5
Hydrophobic surface: 507.824	Hydrophilic surface: 78.35

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.