MMsINC Database Search


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MMsINC code: MMs00967878

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2176 kcal/mol

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

Topological Properties
Globularity: 0.0434655	Sterimol/B1: 2.11004	Sterimol/B2: 2.72484	Sterimol/B3: 5.00722
Sterimol/B4: 8.26939	Sterimol/L: 21.3355

Surface and Volume Properties
Accessible surface: 684.596	Positive charged surface: 403.31	Negative charged surface: 281.286	Volume: 354.5
Hydrophobic surface: 583.469	Hydrophilic surface: 101.127

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.