MMsINC Database Search


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

MMsINC code: MMs00286685

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccccc1\C=C\C=N\NC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H23ClN2O2/c1-15(2)18-11-10-16(3)13-20(18)26-14-21(25)24-23-12-6-8-17-7-4-5-9-19(17)22/h4-13,15H,14H2,1-3H3,(H,24,25)/b8-6+,23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.019 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -6.51991	SlogP: 4.96602	Reactive groups: 0

Topological Properties
Globularity: 0.0133301	Sterimol/B1: 2.00009	Sterimol/B2: 3.62035	Sterimol/B3: 3.62828
Sterimol/B4: 8.88008	Sterimol/L: 20.8407

Surface and Volume Properties
Accessible surface: 700.339	Positive charged surface: 393.761	Negative charged surface: 306.579	Volume: 367.125
Hydrophobic surface: 566.972	Hydrophilic surface: 133.367

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.