MMsINC Database Search


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MMsINC code: MMs01852482

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H22FN3O/c1-17-6-12-21(13-7-17)28-16-19(14-24(28)30)25-27-22-4-2-3-5-23(22)29(25)15-18-8-10-20(26)11-9-18/h2-13,19H,14-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9102 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -5.898	SlogP: 5.31902	Reactive groups: 0

Topological Properties
Globularity: 0.0746009	Sterimol/B1: 3.17611	Sterimol/B2: 4.74428	Sterimol/B3: 6.11824
Sterimol/B4: 6.40929	Sterimol/L: 17.8072

Surface and Volume Properties
Accessible surface: 669.903	Positive charged surface: 368.14	Negative charged surface: 301.763	Volume: 387.25
Hydrophobic surface: 606.559	Hydrophilic surface: 63.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.