MMsINC Database Search


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

MMsINC code: MMs02151743

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\1/N=C(N(CC=C)C/1=O)c1ccccc1

InChI:

InChI=1/C26H22N2O2/c1-2-17-28-25(22-11-7-4-8-12-22)27-24(26(28)29)18-20-13-15-23(16-14-20)30-19-21-9-5-3-6-10-21/h2-16,18H,1,17,19H2/b24-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.879 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -6.70972	SlogP: 5.3479	Reactive groups: 0

Topological Properties
Globularity: 0.0328329	Sterimol/B1: 2.097	Sterimol/B2: 2.99981	Sterimol/B3: 4.15655
Sterimol/B4: 8.5688	Sterimol/L: 22.1441

Surface and Volume Properties
Accessible surface: 714.518	Positive charged surface: 410.428	Negative charged surface: 304.09	Volume: 397.75
Hydrophobic surface: 616.643	Hydrophilic surface: 97.875

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.