MMsINC Database Search


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

MMsINC code: MMs03441384

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N\NC(=O)c1ccc(cc1)C(C)C)/C

InChI:

InChI=1/C18H20N2O3/c1-11(2)13-4-6-14(7-5-13)18(23)20-19-12(3)16-9-8-15(21)10-17(16)22/h4-11,21-22H,1-3H3,(H,20,23)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.823 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.62477	SlogP: 3.3752	Reactive groups: 0

Topological Properties
Globularity: 0.0753141	Sterimol/B1: 2.47163	Sterimol/B2: 4.83344	Sterimol/B3: 5.11173
Sterimol/B4: 6.34733	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 589.923	Positive charged surface: 362.626	Negative charged surface: 227.297	Volume: 306.875
Hydrophobic surface: 402.352	Hydrophilic surface: 187.571

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.