MMsINC Database Search


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MMsINC code: MMs00642142

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc2nn(nc2cc1C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.906 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.27467	SlogP: 4.87191	Reactive groups: 0

Topological Properties
Globularity: 0.0278237	Sterimol/B1: 3.6797	Sterimol/B2: 3.82204	Sterimol/B3: 4.88625
Sterimol/B4: 8.5716	Sterimol/L: 19.009

Surface and Volume Properties
Accessible surface: 683.25	Positive charged surface: 353.691	Negative charged surface: 329.559	Volume: 367.25
Hydrophobic surface: 610.418	Hydrophilic surface: 72.832

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

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Ions/Tautomers related molecules: no related molecules available.