MMsINC Database Search


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MMsINC code: MMs01208438

Type: Neutral
Formula: C₂₀H₂₄ClFN₄O₂

SMILES:

Clc1cccc(F)c1Cc1c(nc(nc1N1CCN(CC1)C(=O)COC)C)C

InChI:

InChI=1/C20H24ClFN4O2/c1-13-15(11-16-17(21)5-4-6-18(16)22)20(24-14(2)23-13)26-9-7-25(8-10-26)19(27)12-28-3/h4-6H,7-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.788 kcal/mol

Physical Properties
Molecular Weight: 406.889 g/mol	logS: -4.02235	SlogP: 2.77171	Reactive groups: 0

Topological Properties
Globularity: 0.137679	Sterimol/B1: 2.26319	Sterimol/B2: 5.70297	Sterimol/B3: 6.05365
Sterimol/B4: 6.61934	Sterimol/L: 17.0386

Surface and Volume Properties
Accessible surface: 625.829	Positive charged surface: 447.663	Negative charged surface: 178.165	Volume: 369.75
Hydrophobic surface: 545.51	Hydrophilic surface: 80.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.