MMsINC Database Search


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

MMsINC code: MMs01582003

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C18H18N2O2/c1-13(2)22-17-8-7-14(11-18(17)21-3)10-15(12-19)16-6-4-5-9-20-16/h4-11,13H,1-3H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.05 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.66908	SlogP: 3.94158	Reactive groups: 0

Topological Properties
Globularity: 0.0428225	Sterimol/B1: 2.03812	Sterimol/B2: 2.6681	Sterimol/B3: 5.03317
Sterimol/B4: 7.75304	Sterimol/L: 17.1343

Surface and Volume Properties
Accessible surface: 570.427	Positive charged surface: 380.342	Negative charged surface: 190.085	Volume: 297.875
Hydrophobic surface: 453.08	Hydrophilic surface: 117.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.