MMsINC Database Search


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MMsINC code: MMs01139763

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(C)c(OC)cc1

InChI:

InChI=1/C25H21FN2O2/c1-16-12-17(7-9-24(16)30-2)21-8-6-19(23-15-27-11-10-22(21)23)14-28-25(29)18-4-3-5-20(26)13-18/h3-13,15H,14H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.574 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -6.85086	SlogP: 5.55432	Reactive groups: 0

Topological Properties
Globularity: 0.0747756	Sterimol/B1: 2.50316	Sterimol/B2: 2.56321	Sterimol/B3: 6.34295
Sterimol/B4: 6.71955	Sterimol/L: 20.1758

Surface and Volume Properties
Accessible surface: 681.616	Positive charged surface: 422.262	Negative charged surface: 247.249	Volume: 384.875
Hydrophobic surface: 619.198	Hydrophilic surface: 62.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.