MMsINC Database Search


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MMsINC code: MMs02049267

Type: Neutral
Formula: C₂₀H₂₂FN₃O₃

SMILES:

Fc1ccc(N2CC(NC(=O)N(Cc3ccccc3)CCO)CC2=O)cc1

InChI:

InChI=1/C20H22FN3O3/c21-16-6-8-18(9-7-16)24-14-17(12-19(24)26)22-20(27)23(10-11-25)13-15-4-2-1-3-5-15/h1-9,17,25H,10-14H2,(H,22,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6435 kcal/mol

Physical Properties
Molecular Weight: 371.412 g/mol	logS: -3.27988	SlogP: 2.4015	Reactive groups: 0

Topological Properties
Globularity: 0.0431814	Sterimol/B1: 2.72126	Sterimol/B2: 2.80998	Sterimol/B3: 4.33832
Sterimol/B4: 7.87662	Sterimol/L: 18.3756

Surface and Volume Properties
Accessible surface: 625.938	Positive charged surface: 392.877	Negative charged surface: 233.062	Volume: 349.375
Hydrophobic surface: 527.949	Hydrophilic surface: 97.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.