MMsINC Database Search


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MMsINC code: MMs01011856

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(NC(=O)c2nc(n3c2CCCCC3)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H22FN3O/c1-15-6-8-16(9-7-15)21-25-20(19-5-3-2-4-14-26(19)21)22(27)24-18-12-10-17(23)11-13-18/h6-13H,2-5,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.722 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -6.40268	SlogP: 5.24269	Reactive groups: 0

Topological Properties
Globularity: 0.0368722	Sterimol/B1: 2.54997	Sterimol/B2: 3.08688	Sterimol/B3: 3.16125
Sterimol/B4: 9.7	Sterimol/L: 18.121

Surface and Volume Properties
Accessible surface: 630.892	Positive charged surface: 393.694	Negative charged surface: 237.198	Volume: 349.125
Hydrophobic surface: 586.701	Hydrophilic surface: 44.191

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.