MMsINC Database Search


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MMsINC code: MMs01020386

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCc1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.849 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.63949	SlogP: 4.88714	Reactive groups: 0

Topological Properties
Globularity: 0.063986	Sterimol/B1: 1.969	Sterimol/B2: 3.66672	Sterimol/B3: 4.38106
Sterimol/B4: 9.12192	Sterimol/L: 19.0684

Surface and Volume Properties
Accessible surface: 662.151	Positive charged surface: 364.416	Negative charged surface: 292.618	Volume: 366.5
Hydrophobic surface: 614.972	Hydrophilic surface: 47.179

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.