MMsINC Database Search


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MMsINC code: MMs01133995

Type: Neutral
Formula: C₂₅H₂₁F₂N₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C25H21F2N3O/c1-16-7-12-23(17(2)13-16)30-24(14-22(29-30)20-5-3-4-6-21(20)27)25(31)28-15-18-8-10-19(26)11-9-18/h3-14H,15H2,1-2H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7435 kcal/mol

Physical Properties
Molecular Weight: 417.459 g/mol	logS: -7.22527	SlogP: 5.63074	Reactive groups: 0

Topological Properties
Globularity: 0.0717712	Sterimol/B1: 2.4703	Sterimol/B2: 3.15754	Sterimol/B3: 4.77156
Sterimol/B4: 8.19885	Sterimol/L: 18.6271

Surface and Volume Properties
Accessible surface: 639.345	Positive charged surface: 349.878	Negative charged surface: 289.467	Volume: 394.125
Hydrophobic surface: 583.257	Hydrophilic surface: 56.088

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.