MMsINC Database Search


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MMsINC code: MMs02108446

Type: Neutral
Formula: C₂₃H₂₂FN₃O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]cc(c1)C(=O)c1ccccc1C

InChI:

InChI=1/C23H22FN3O2/c1-16-6-2-3-7-18(16)22(28)17-14-20(25-15-17)23(29)27-12-10-26(11-13-27)21-9-5-4-8-19(21)24/h2-9,14-15,25H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.155 kcal/mol

Physical Properties
Molecular Weight: 391.446 g/mol	logS: -4.73346	SlogP: 3.65562	Reactive groups: 0

Topological Properties
Globularity: 0.0626294	Sterimol/B1: 2.51553	Sterimol/B2: 2.84612	Sterimol/B3: 5.15167
Sterimol/B4: 7.146	Sterimol/L: 18.5765

Surface and Volume Properties
Accessible surface: 657.37	Positive charged surface: 382.746	Negative charged surface: 274.624	Volume: 371.75
Hydrophobic surface: 550.622	Hydrophilic surface: 106.748

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.