MMsINC Database Search


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

MMsINC code: MMs01893749

Type: Neutral
Formula: C₂₂H₁₈ClN₅O

SMILES:

Clc1ccc(cc1)/C(=N/NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2)/C

InChI:

InChI=1/C22H18ClN5O/c1-15(16-9-11-17(23)12-10-16)26-27-21(29)14-28-20-8-3-2-6-18(20)25-22(28)19-7-4-5-13-24-19/h2-13H,14H2,1H3,(H,27,29)/b26-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.223 kcal/mol

Physical Properties
Molecular Weight: 403.873 g/mol	logS: -6.31507	SlogP: 4.5585	Reactive groups: 0

Topological Properties
Globularity: 0.129073	Sterimol/B1: 2.34086	Sterimol/B2: 6.45891	Sterimol/B3: 7.15965
Sterimol/B4: 8.52748	Sterimol/L: 15.9968

Surface and Volume Properties
Accessible surface: 682.302	Positive charged surface: 364.628	Negative charged surface: 317.674	Volume: 374.75
Hydrophobic surface: 608.947	Hydrophilic surface: 73.355

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.