MMsINC Database Search


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MMsINC code: MMs00893492

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)NCc2cccnc2)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C22H22FN3O3/c1-3-29-22(28)19-11-20(17-6-8-18(23)9-7-17)26(15(19)2)14-21(27)25-13-16-5-4-10-24-12-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2843 kcal/mol

Physical Properties
Molecular Weight: 395.434 g/mol	logS: -4.11693	SlogP: 4.02352	Reactive groups: 0

Topological Properties
Globularity: 0.0356308	Sterimol/B1: 2.44632	Sterimol/B2: 3.87565	Sterimol/B3: 4.56015
Sterimol/B4: 8.49468	Sterimol/L: 20.1226

Surface and Volume Properties
Accessible surface: 688.944	Positive charged surface: 433.263	Negative charged surface: 255.681	Volume: 375.75
Hydrophobic surface: 573.278	Hydrophilic surface: 115.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.