MMsINC Database Search


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MMsINC code: MMs00967879

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H22FN3O2/c1-15(11-12-16-7-3-2-4-8-16)23-19(26)13-14-20-24-21(25-27-20)17-9-5-6-10-18(17)22/h2-10,15H,11-14H2,1H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5659 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.92658	SlogP: 3.94574	Reactive groups: 0

Topological Properties
Globularity: 0.0365724	Sterimol/B1: 2.21619	Sterimol/B2: 3.04087	Sterimol/B3: 3.75041
Sterimol/B4: 8.74992	Sterimol/L: 19.9775

Surface and Volume Properties
Accessible surface: 676.154	Positive charged surface: 402.285	Negative charged surface: 273.869	Volume: 354.25
Hydrophobic surface: 574.023	Hydrophilic surface: 102.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.