MMsINC Database Search


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MMsINC code: MMs01165939

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc(F)cc1

InChI:

InChI=1/C22H21F2N3O/c23-15-10-12-17(13-11-15)27-21(22(28)25-16-6-2-1-3-7-16)14-20(26-27)18-8-4-5-9-19(18)24/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6731 kcal/mol

Physical Properties
Molecular Weight: 381.426 g/mol	logS: -6.29412	SlogP: 4.88	Reactive groups: 0

Topological Properties
Globularity: 0.0572632	Sterimol/B1: 2.55644	Sterimol/B2: 3.57203	Sterimol/B3: 3.77824
Sterimol/B4: 11.7854	Sterimol/L: 16.9979

Surface and Volume Properties
Accessible surface: 643.148	Positive charged surface: 379.863	Negative charged surface: 263.285	Volume: 355.5
Hydrophobic surface: 604.064	Hydrophilic surface: 39.084

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.