MMsINC Database Search


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MMsINC code: MMs01046360

Type: Neutral
Formula: C₂₂H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)N1CCOc2c1cccc2

InChI:

InChI=1/C22H24FN3O3/c23-18-7-5-16(6-8-18)15-24-21(27)17-9-11-25(12-10-17)22(28)26-13-14-29-20-4-2-1-3-19(20)26/h1-8,17H,9-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.419 kcal/mol

Physical Properties
Molecular Weight: 397.45 g/mol	logS: -3.95974	SlogP: 3.4393	Reactive groups: 0

Topological Properties
Globularity: 0.0415373	Sterimol/B1: 2.81495	Sterimol/B2: 4.22373	Sterimol/B3: 4.89705
Sterimol/B4: 5.21114	Sterimol/L: 19.6275

Surface and Volume Properties
Accessible surface: 656.516	Positive charged surface: 428.575	Negative charged surface: 227.941	Volume: 369.875
Hydrophobic surface: 580.694	Hydrophilic surface: 75.822

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.