MMsINC Database Search


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MMsINC code: MMs00349475

Type: Neutral
Formula: C₂₅H₂₃FN₄O

SMILES:

Fc1ccccc1-c1nc(N2CCN(CC2)c2ccccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C25H23FN4O/c1-31-23-13-7-6-12-22(23)29-14-16-30(17-15-29)25-19-9-3-5-11-21(19)27-24(28-25)18-8-2-4-10-20(18)26/h2-13H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.515 kcal/mol

Physical Properties
Molecular Weight: 414.484 g/mol	logS: -7.2747	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0337445	Sterimol/B1: 3.45617	Sterimol/B2: 3.49417	Sterimol/B3: 3.67299
Sterimol/B4: 10.2462	Sterimol/L: 17.7336

Surface and Volume Properties
Accessible surface: 700.412	Positive charged surface: 457.479	Negative charged surface: 231.822	Volume: 401.375
Hydrophobic surface: 649.687	Hydrophilic surface: 50.725

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.