MMsINC Database Search


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

MMsINC code: MMs03137979

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)Nc2ccc(cc2)C)-c2n(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7137 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -5.57112	SlogP: 5.45112	Reactive groups: 0

Topological Properties
Globularity: 0.0267334	Sterimol/B1: 2.76385	Sterimol/B2: 3.33929	Sterimol/B3: 4.05494
Sterimol/B4: 10.5614	Sterimol/L: 17.8265

Surface and Volume Properties
Accessible surface: 666.933	Positive charged surface: 342.094	Negative charged surface: 324.84	Volume: 373.75
Hydrophobic surface: 598.849	Hydrophilic surface: 68.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.