MMsINC Database Search


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MMsINC code: MMs00967871

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C20H20FN3O2/c1-2-24(14-15-8-4-3-5-9-15)19(25)13-12-18-22-20(23-26-18)16-10-6-7-11-17(16)21/h3-11H,2,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9188 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.55735	SlogP: 4.12337	Reactive groups: 0

Topological Properties
Globularity: 0.0520098	Sterimol/B1: 2.07242	Sterimol/B2: 3.31038	Sterimol/B3: 4.00474
Sterimol/B4: 7.62692	Sterimol/L: 19.1992

Surface and Volume Properties
Accessible surface: 628.502	Positive charged surface: 367.474	Negative charged surface: 261.027	Volume: 338.125
Hydrophobic surface: 534.454	Hydrophilic surface: 94.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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.