MMsINC Database Search


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

MMsINC code: MMs02905008

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O1C(C)(c2ccc(Oc3ccccc3)cc2)C(=O)N(Nc2ccccc2)C1=O

InChI:

InChI=1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.085 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.66906	SlogP: 5.0115	Reactive groups: 0

Topological Properties
Globularity: 0.0594374	Sterimol/B1: 2.00885	Sterimol/B2: 4.25478	Sterimol/B3: 4.44353
Sterimol/B4: 6.67239	Sterimol/L: 19.659

Surface and Volume Properties
Accessible surface: 633.735	Positive charged surface: 333.705	Negative charged surface: 300.029	Volume: 351
Hydrophobic surface: 517.832	Hydrophilic surface: 115.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.