MMsINC Database Search


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MMsINC code: MMs01177852

Type: Neutral
Formula: C₂₀H₂₀ClFN₄O₂

SMILES:

ClCCCC(=O)Nc1ccc(-n2nc(OCC)nc2-c2cc(F)ccc2)cc1

InChI:

InChI=1/C20H20ClFN4O2/c1-2-28-20-24-19(14-5-3-6-15(22)13-14)26(25-20)17-10-8-16(9-11-17)23-18(27)7-4-12-21/h3,5-6,8-11,13H,2,4,7,12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.647 kcal/mol

Physical Properties
Molecular Weight: 402.857 g/mol	logS: -6.71228	SlogP: 4.4296	Reactive groups: 1

Topological Properties
Globularity: 0.0347073	Sterimol/B1: 2.24773	Sterimol/B2: 3.84135	Sterimol/B3: 3.87446
Sterimol/B4: 9.7947	Sterimol/L: 20.8947

Surface and Volume Properties
Accessible surface: 688.102	Positive charged surface: 398.089	Negative charged surface: 290.013	Volume: 364.75
Hydrophobic surface: 500.529	Hydrophilic surface: 187.573

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.