MMsINC Database Search


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

MMsINC code: MMs00099091

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O1C(=CC(\C=N\C(Cc2ccccc2)C)C1=O)c1ccccc1

InChI:

InChI=1/C20H19NO2/c1-15(12-16-8-4-2-5-9-16)21-14-18-13-19(23-20(18)22)17-10-6-3-7-11-17/h2-11,13-15,18H,12H2,1H3/b21-14+/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.622 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.84741	SlogP: 3.90247	Reactive groups: 0

Topological Properties
Globularity: 0.0713955	Sterimol/B1: 3.17645	Sterimol/B2: 3.74457	Sterimol/B3: 3.82603
Sterimol/B4: 7.94147	Sterimol/L: 15.057

Surface and Volume Properties
Accessible surface: 566.717	Positive charged surface: 331.68	Negative charged surface: 235.037	Volume: 313.5
Hydrophobic surface: 470.21	Hydrophilic surface: 96.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.