MMsINC Database Search


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MMsINC code: MMs01025213

Type: Neutral
Formula: C₂₅H₂₂F₂N₂O₂

SMILES:

Fc1ccc(cc1)CNCc1c2c(n(Cc3ccc(F)cc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C25H22F2N2O2/c1-16-2-11-21-22(14-28-13-17-3-7-19(26)8-4-17)24(25(30)31)29(23(21)12-16)15-18-5-9-20(27)10-6-18/h2-12,28H,13-15H2,1H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0991 kcal/mol

Physical Properties
Molecular Weight: 420.459 g/mol	logS: -6.03129	SlogP: 6.06342	Reactive groups: 0

Topological Properties
Globularity: 0.0711138	Sterimol/B1: 2.3739	Sterimol/B2: 3.22047	Sterimol/B3: 4.3115
Sterimol/B4: 10.0795	Sterimol/L: 18.2913

Surface and Volume Properties
Accessible surface: 683.05	Positive charged surface: 375.729	Negative charged surface: 303.395	Volume: 392.875
Hydrophobic surface: 584.617	Hydrophilic surface: 98.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.