MMsINC Database Search


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

MMsINC code: MMs00551161

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O=C(\C=C\c1cc(NC(=O)C(C)=C)ccc1)c1cc(NC(=O)C(C)=C)ccc1

InChI:

InChI=1/C23H22N2O3/c1-15(2)22(27)24-19-9-5-7-17(13-19)11-12-21(26)18-8-6-10-20(14-18)25-23(28)16(3)4/h5-14H,1,3H2,2,4H3,(H,24,27)(H,25,28)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.181 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.39405	SlogP: 4.6119	Reactive groups: 1

Topological Properties
Globularity: 0.00764423	Sterimol/B1: 2.48573	Sterimol/B2: 3.27334	Sterimol/B3: 4.01553
Sterimol/B4: 6.64204	Sterimol/L: 22.0335

Surface and Volume Properties
Accessible surface: 700.517	Positive charged surface: 363.97	Negative charged surface: 336.547	Volume: 375.125
Hydrophobic surface: 514.864	Hydrophilic surface: 185.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.