MMsINC Database Search


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MMsINC code: MMs01210183

Type: Neutral
Formula: C₂₃H₂₂F₂N₂O

SMILES:

Fc1cc(NC(=O)c2n(c3c(CCCC3)c2C)Cc2ccc(F)cc2)ccc1

InChI:

InChI=1/C23H22F2N2O/c1-15-20-7-2-3-8-21(20)27(14-16-9-11-17(24)12-10-16)22(15)23(28)26-19-6-4-5-18(25)13-19/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2516 kcal/mol

Physical Properties
Molecular Weight: 380.438 g/mol	logS: -5.45216	SlogP: 5.52046	Reactive groups: 0

Topological Properties
Globularity: 0.107341	Sterimol/B1: 2.19872	Sterimol/B2: 2.33965	Sterimol/B3: 5.45033
Sterimol/B4: 10.0968	Sterimol/L: 15.8274

Surface and Volume Properties
Accessible surface: 620.51	Positive charged surface: 361.832	Negative charged surface: 258.678	Volume: 362.5
Hydrophobic surface: 579.535	Hydrophilic surface: 40.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.