MMsINC Database Search


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

MMsINC code: MMs00503612

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=C(NNC(=O)\C=C\c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O2/c25-21(16-11-17-7-3-1-4-8-17)23-24-22(26)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-16H,(H,23,25)(H,24,26)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.477 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.5156	SlogP: 3.828	Reactive groups: 0

Topological Properties
Globularity: 2.0268e-07	Sterimol/B1: 2.10292	Sterimol/B2: 2.10326	Sterimol/B3: 4.27577
Sterimol/B4: 4.50917	Sterimol/L: 23.01

Surface and Volume Properties
Accessible surface: 643.169	Positive charged surface: 298.232	Negative charged surface: 333.866	Volume: 341.875
Hydrophobic surface: 542.337	Hydrophilic surface: 100.832

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.