MMsINC Database Search


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MMsINC code: MMs02797714

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nc(n(c2nc1C)Cc1ccccc1)C

InChI:

InChI=1/C22H19ClN4O/c1-14-19(26-22(28)17-9-6-10-18(23)11-17)12-20-21(24-14)27(15(2)25-20)13-16-7-4-3-5-8-16/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)=102.002 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.45537	SlogP: 5.26854	Reactive groups: 0

Topological Properties
Globularity: 0.0412923	Sterimol/B1: 2.38834	Sterimol/B2: 2.92915	Sterimol/B3: 4.99293
Sterimol/B4: 7.82566	Sterimol/L: 18.719

Surface and Volume Properties
Accessible surface: 648.265	Positive charged surface: 348.247	Negative charged surface: 300.018	Volume: 366.5
Hydrophobic surface: 577.946	Hydrophilic surface: 70.319

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.