MMsINC Database Search


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MMsINC code: MMs01153569

Type: Neutral
Formula: C₂₁H₂₁ClFN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(C(C)C)C)-c1ccc(F)cc1

InChI:

InChI=1/C21H21ClFN3O/c1-13(2)14(3)24-21(27)20-12-18(15-8-10-16(23)11-9-15)25-26(20)19-7-5-4-6-17(19)22/h4-14H,1-3H3,(H,24,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5029 kcal/mol

Physical Properties
Molecular Weight: 385.87 g/mol	logS: -6.32025	SlogP: 5.1061	Reactive groups: 0

Topological Properties
Globularity: 0.0617936	Sterimol/B1: 3.20571	Sterimol/B2: 4.39341	Sterimol/B3: 4.65365
Sterimol/B4: 9.48796	Sterimol/L: 15.8751

Surface and Volume Properties
Accessible surface: 642.531	Positive charged surface: 332.006	Negative charged surface: 310.525	Volume: 360.875
Hydrophobic surface: 550.517	Hydrophilic surface: 92.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.