MMsINC Database Search


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MMsINC code: MMs00858450

Type: Neutral
Formula: C₂₄H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)CNc1nc(nc2c1cccc2)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C24H22FN3O3/c1-29-20-12-16(13-21(30-2)22(20)31-3)23-27-19-7-5-4-6-18(19)24(28-23)26-14-15-8-10-17(25)11-9-15/h4-13H,14H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.282 kcal/mol

Physical Properties
Molecular Weight: 419.456 g/mol	logS: -7.14182	SlogP: 5.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0387885	Sterimol/B1: 3.33865	Sterimol/B2: 3.95763	Sterimol/B3: 5.97525
Sterimol/B4: 8.38558	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 715.178	Positive charged surface: 474.494	Negative charged surface: 229.613	Volume: 395
Hydrophobic surface: 655.163	Hydrophilic surface: 60.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.