MMsINC Database Search


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

MMsINC code: MMs01853231

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(CC(C)=C)c1cc(O)c(cc1)-c1ncncc1-c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-14(2)12-24-16-8-9-17(19(23)10-16)20-18(11-21-13-22-20)15-6-4-3-5-7-15/h3-11,13,23H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6318 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.31091	SlogP: 4.4711	Reactive groups: 0

Topological Properties
Globularity: 0.0780935	Sterimol/B1: 2.44279	Sterimol/B2: 4.82697	Sterimol/B3: 5.02159
Sterimol/B4: 6.23227	Sterimol/L: 15.5319

Surface and Volume Properties
Accessible surface: 573.416	Positive charged surface: 372.416	Negative charged surface: 195.93	Volume: 316.5
Hydrophobic surface: 428.011	Hydrophilic surface: 145.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.