MMsINC Database Search


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MMsINC code: MMs01058955

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cccc(NC(=O)Cc2ccc(-n3c4ncccc4nc3C)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.666 kcal/mol

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

Topological Properties
Globularity: 0.0502029	Sterimol/B1: 2.47784	Sterimol/B2: 3.79719	Sterimol/B3: 4.73256
Sterimol/B4: 6.46854	Sterimol/L: 19.3041

Surface and Volume Properties
Accessible surface: 660.289	Positive charged surface: 385.834	Negative charged surface: 274.455	Volume: 368.75
Hydrophobic surface: 597.818	Hydrophilic surface: 62.471

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.