MMsINC Database Search


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MMsINC code: MMs00978164

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1c2c(CN(C3CCCCC3)C2=O)ccc1

InChI:

InChI=1/C22H23FN2O2/c23-17-11-9-15(10-12-17)13-24-21(26)19-8-4-5-16-14-25(22(27)20(16)19)18-6-2-1-3-7-18/h4-5,8-12,18H,1-3,6-7,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0428 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -5.22757	SlogP: 4.577	Reactive groups: 0

Topological Properties
Globularity: 0.0550568	Sterimol/B1: 2.53826	Sterimol/B2: 3.624	Sterimol/B3: 3.62538
Sterimol/B4: 8.16945	Sterimol/L: 18.6858

Surface and Volume Properties
Accessible surface: 644.022	Positive charged surface: 417.69	Negative charged surface: 226.332	Volume: 352.5
Hydrophobic surface: 587.876	Hydrophilic surface: 56.146

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.