MMsINC Database Search


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

MMsINC code: MMs01058941

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)Cc2ccc(-n3c4ncccc4nc3C)cc2)c(cc1)C

InChI:

InChI=1/C22H19ClN4O/c1-14-5-8-17(23)13-20(14)26-21(28)12-16-6-9-18(10-7-16)27-15(2)25-19-4-3-11-24-22(19)27/h3-11,13H,12H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.074 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.41988	SlogP: 4.87191	Reactive groups: 0

Topological Properties
Globularity: 0.0331831	Sterimol/B1: 2.90891	Sterimol/B2: 3.46387	Sterimol/B3: 4.38173
Sterimol/B4: 7.61103	Sterimol/L: 18.3478

Surface and Volume Properties
Accessible surface: 666.854	Positive charged surface: 386.69	Negative charged surface: 280.164	Volume: 366.625
Hydrophobic surface: 605.66	Hydrophilic surface: 61.194

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.