MMsINC Database Search


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MMsINC code: MMs01140598

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCc1ccccc1

InChI:

InChI=1/C25H22FN3O/c1-17-12-13-23(18(2)14-17)29-24(25(30)27-16-19-8-4-3-5-9-19)15-22(28-29)20-10-6-7-11-21(20)26/h3-15H,16H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7479 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -6.93029	SlogP: 5.49164	Reactive groups: 0

Topological Properties
Globularity: 0.0719913	Sterimol/B1: 2.46993	Sterimol/B2: 3.15848	Sterimol/B3: 4.77052
Sterimol/B4: 8.2047	Sterimol/L: 18.3823

Surface and Volume Properties
Accessible surface: 633.242	Positive charged surface: 366.874	Negative charged surface: 266.367	Volume: 390.5
Hydrophobic surface: 577.153	Hydrophilic surface: 56.089

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.