MMsINC Database Search


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MMsINC code: MMs01174795

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC2CCCCC2)-c2ccc(F)cc2)cc1

InChI:

InChI=1/C22H21ClFN3O/c23-16-8-12-19(13-9-16)27-21(22(28)25-18-4-2-1-3-5-18)14-20(26-27)15-6-10-17(24)11-7-15/h6-14,18H,1-5H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1117 kcal/mol

Physical Properties
Molecular Weight: 397.881 g/mol	logS: -6.73343	SlogP: 5.3943	Reactive groups: 0

Topological Properties
Globularity: 0.0570702	Sterimol/B1: 3.5661	Sterimol/B2: 3.78557	Sterimol/B3: 5.3107
Sterimol/B4: 9.909	Sterimol/L: 16.9909

Surface and Volume Properties
Accessible surface: 669.109	Positive charged surface: 365.672	Negative charged surface: 303.437	Volume: 367.25
Hydrophobic surface: 628.234	Hydrophilic surface: 40.875

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.