MMsINC Database Search


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

MMsINC code: MMs02116909

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1\C=N\OCc1cc(ccc1)C

InChI:

InChI=1/C23H20ClN3O/c1-16-5-3-7-18(13-16)15-28-25-14-21-22(19-8-10-20(24)11-9-19)26-23-17(2)6-4-12-27(21)23/h3-14H,15H2,1-2H3/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3726 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -6.39054	SlogP: 6.21662	Reactive groups: 0

Topological Properties
Globularity: 0.0632216	Sterimol/B1: 2.22795	Sterimol/B2: 4.27015	Sterimol/B3: 6.03418
Sterimol/B4: 9.25034	Sterimol/L: 18.0465

Surface and Volume Properties
Accessible surface: 677.679	Positive charged surface: 364.287	Negative charged surface: 313.392	Volume: 378.5
Hydrophobic surface: 632.752	Hydrophilic surface: 44.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.