MMsINC Database Search


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MMsINC code: MMs00892428

Type: Neutral
Formula: C₂₁H₂₁F₂N₃O

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1)cc(cc2)C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H21F2N3O/c22-15-8-10-19(17(23)12-15)26-13-24-18-11-14(7-9-20(18)26)21(27)25-16-5-3-1-2-4-6-16/h7-13,16H,1-6H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4813 kcal/mol

Physical Properties
Molecular Weight: 369.415 g/mol	logS: -6.2449	SlogP: 4.7563	Reactive groups: 0

Topological Properties
Globularity: 0.0435967	Sterimol/B1: 3.43736	Sterimol/B2: 3.76697	Sterimol/B3: 3.79897
Sterimol/B4: 5.11664	Sterimol/L: 18.7494

Surface and Volume Properties
Accessible surface: 614.755	Positive charged surface: 372.998	Negative charged surface: 241.757	Volume: 342.25
Hydrophobic surface: 553.615	Hydrophilic surface: 61.14

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.