MMsINC Database Search


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MMsINC code: MMs01160892

Type: Neutral
Formula: C₂₁H₂₁ClFN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCCC)-c1ccc(F)cc1

InChI:

InChI=1/C21H21ClFN3O/c1-2-3-6-13-24-21(27)20-14-19(17-7-4-5-8-18(17)22)25-26(20)16-11-9-15(23)10-12-16/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9841 kcal/mol

Physical Properties
Molecular Weight: 385.87 g/mol	logS: -6.82171	SlogP: 5.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0224269	Sterimol/B1: 2.91285	Sterimol/B2: 2.92947	Sterimol/B3: 5.82987
Sterimol/B4: 9.2029	Sterimol/L: 18.2833

Surface and Volume Properties
Accessible surface: 666.906	Positive charged surface: 379.093	Negative charged surface: 287.813	Volume: 363.25
Hydrophobic surface: 597.049	Hydrophilic surface: 69.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.