MMsINC Database Search


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

MMsINC code: MMs02683676

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C22H20N2O2/c1-26-21-9-4-17(5-10-21)6-11-22(25)24-20-7-2-18(3-8-20)16-19-12-14-23-15-13-19/h2-15H,16H2,1H3,(H,24,25)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.7 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.76931	SlogP: 4.33287	Reactive groups: 0

Topological Properties
Globularity: 0.0295747	Sterimol/B1: 2.67867	Sterimol/B2: 3.80168	Sterimol/B3: 4.19219
Sterimol/B4: 5.74979	Sterimol/L: 21.2791

Surface and Volume Properties
Accessible surface: 649.172	Positive charged surface: 426.056	Negative charged surface: 223.116	Volume: 347.25
Hydrophobic surface: 576.341	Hydrophilic surface: 72.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.