MMsINC Database Search


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

MMsINC code: MMs00492206

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C22H19NO2/c1-16-8-11-20(14-17(16)2)23-15-18-9-12-21(13-10-18)25-22(24)19-6-4-3-5-7-19/h3-15H,1-2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.961 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.37152	SlogP: 5.27324	Reactive groups: 0

Topological Properties
Globularity: 0.01658	Sterimol/B1: 2.76698	Sterimol/B2: 3.24849	Sterimol/B3: 3.46912
Sterimol/B4: 5.09912	Sterimol/L: 21.452

Surface and Volume Properties
Accessible surface: 642.789	Positive charged surface: 364.682	Negative charged surface: 278.108	Volume: 337.75
Hydrophobic surface: 595.667	Hydrophilic surface: 47.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.