MMsINC Database Search


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MMsINC code: MMs00908740

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.347 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -6.7484	SlogP: 5.93074	Reactive groups: 0

Topological Properties
Globularity: 0.0387565	Sterimol/B1: 3.54359	Sterimol/B2: 3.70603	Sterimol/B3: 3.92195
Sterimol/B4: 9.27795	Sterimol/L: 17.8777

Surface and Volume Properties
Accessible surface: 694.15	Positive charged surface: 394.298	Negative charged surface: 294.291	Volume: 388.75
Hydrophobic surface: 628.635	Hydrophilic surface: 65.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.