MMsINC Database Search


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MMsINC code: MMs01132771

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1ccc(NC(=O)c2cc(n(c2C)-c2ccccc2)-c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.546 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -6.56989	SlogP: 5.85272	Reactive groups: 0

Topological Properties
Globularity: 0.0341767	Sterimol/B1: 3.08968	Sterimol/B2: 3.4561	Sterimol/B3: 3.5074
Sterimol/B4: 9.43364	Sterimol/L: 18.3874

Surface and Volume Properties
Accessible surface: 672.492	Positive charged surface: 392.696	Negative charged surface: 279.796	Volume: 385.75
Hydrophobic surface: 623.273	Hydrophilic surface: 49.219

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.