MMsINC Database Search


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

MMsINC code: MMs00537490

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H23ClN2O3/c1-15(2)20-10-4-16(3)12-22(20)28-14-23(27)26-25-13-19-9-11-21(29-19)17-5-7-18(24)8-6-17/h4-13,15H,14H2,1-3H3,(H,26,27)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.862 kcal/mol

Physical Properties
Molecular Weight: 410.901 g/mol	logS: -8.16084	SlogP: 5.56092	Reactive groups: 0

Topological Properties
Globularity: 0.0128381	Sterimol/B1: 2.54791	Sterimol/B2: 3.62035	Sterimol/B3: 3.62827
Sterimol/B4: 8.82723	Sterimol/L: 21.1308

Surface and Volume Properties
Accessible surface: 756.317	Positive charged surface: 427.211	Negative charged surface: 329.106	Volume: 396
Hydrophobic surface: 617.551	Hydrophilic surface: 138.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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.