MMsINC Database Search


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MMsINC code: MMs01174723

Type: Neutral
Formula: C₂₁H₂₁F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(F)cc1

InChI:

InChI=1/C21H21F2N3O/c1-13(2)14(3)24-21(27)20-12-19(17-6-4-5-7-18(17)23)25-26(20)16-10-8-15(22)9-11-16/h4-14H,1-3H3,(H,24,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1243 kcal/mol

Physical Properties
Molecular Weight: 369.415 g/mol	logS: -5.88094	SlogP: 4.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0522435	Sterimol/B1: 3.23724	Sterimol/B2: 3.38691	Sterimol/B3: 3.41539
Sterimol/B4: 11.1014	Sterimol/L: 16.0004

Surface and Volume Properties
Accessible surface: 633.622	Positive charged surface: 347.849	Negative charged surface: 285.773	Volume: 348.125
Hydrophobic surface: 541.096	Hydrophilic surface: 92.526

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.