MMsINC Database Search


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MMsINC code: MMs01331456

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)CCC(C)C)-c1ccccc1

InChI:

InChI=1/C21H21FN2O/c1-15(2)8-13-20(25)19-14-24(18-6-4-3-5-7-18)23-21(19)16-9-11-17(22)12-10-16/h3-7,9-12,14-15H,8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5809 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -6.28865	SlogP: 5.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0376391	Sterimol/B1: 2.34277	Sterimol/B2: 3.79224	Sterimol/B3: 3.88201
Sterimol/B4: 10.8455	Sterimol/L: 16.2049

Surface and Volume Properties
Accessible surface: 622.462	Positive charged surface: 348.677	Negative charged surface: 273.785	Volume: 337.625
Hydrophobic surface: 537.517	Hydrophilic surface: 84.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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.