MMsINC Database Search


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MMsINC code: MMs00976061

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1ccccc1-c1oc(C)c(n1)Cn1cccc1C=1OCC(N=1)c1ccccc1

InChI:

InChI=1/C24H20FN3O2/c1-16-20(26-23(30-16)18-10-5-6-11-19(18)25)14-28-13-7-12-22(28)24-27-21(15-29-24)17-8-3-2-4-9-17/h2-13,21H,14-15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8529 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -6.29765	SlogP: 5.51892	Reactive groups: 0

Topological Properties
Globularity: 0.131517	Sterimol/B1: 4.02574	Sterimol/B2: 4.36264	Sterimol/B3: 5.98676
Sterimol/B4: 7.66455	Sterimol/L: 15.4898

Surface and Volume Properties
Accessible surface: 644.575	Positive charged surface: 383.349	Negative charged surface: 261.227	Volume: 381.375
Hydrophobic surface: 579.658	Hydrophilic surface: 64.917

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.