MMsINC Database Search


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MMsINC code: MMs00886242

Type: Neutral
Formula: C₂₅H₂₄FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1nc2c(n1Cc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C25H24FN3O/c1-17-7-8-18(2)20(15-17)16-29-23-6-4-3-5-22(23)28-24(29)13-14-27-25(30)19-9-11-21(26)12-10-19/h3-12,15H,13-14,16H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.31 kcal/mol

Physical Properties
Molecular Weight: 401.485 g/mol	logS: -6.51663	SlogP: 5.07941	Reactive groups: 0

Topological Properties
Globularity: 0.0712874	Sterimol/B1: 2.26459	Sterimol/B2: 2.96718	Sterimol/B3: 4.575
Sterimol/B4: 9.61821	Sterimol/L: 18.033

Surface and Volume Properties
Accessible surface: 676.739	Positive charged surface: 374.388	Negative charged surface: 302.351	Volume: 393.375
Hydrophobic surface: 604.105	Hydrophilic surface: 72.634

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.