MMsINC Database Search


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

MMsINC code: MMs02904648

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=N\NC(=O)COc1ccccc1C

InChI:

InChI=1/C23H21ClN2O3/c1-17-4-2-3-5-22(17)29-16-23(27)26-25-14-18-8-12-21(13-9-18)28-15-19-6-10-20(24)11-7-19/h2-14H,15-16H2,1H3,(H,26,27)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.562 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.32801	SlogP: 5.02292	Reactive groups: 0

Topological Properties
Globularity: 0.0132357	Sterimol/B1: 2.18382	Sterimol/B2: 3.61638	Sterimol/B3: 3.62047
Sterimol/B4: 8.0792	Sterimol/L: 25.904

Surface and Volume Properties
Accessible surface: 743.777	Positive charged surface: 404.488	Negative charged surface: 339.289	Volume: 388.625
Hydrophobic surface: 648.579	Hydrophilic surface: 95.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.