MMsINC Database Search


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MMsINC code: MMs01681298

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNc1nc2c(cccc2)c(c1)C(=O)N1CCOCC1

InChI:

InChI=1/C21H20FN3O2/c22-16-7-5-15(6-8-16)14-23-20-13-18(17-3-1-2-4-19(17)24-20)21(26)25-9-11-27-12-10-25/h1-8,13H,9-12,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3582 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -4.47564	SlogP: 3.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0855711	Sterimol/B1: 3.37309	Sterimol/B2: 3.63189	Sterimol/B3: 3.93287
Sterimol/B4: 9.08066	Sterimol/L: 15.9286

Surface and Volume Properties
Accessible surface: 620.999	Positive charged surface: 391.031	Negative charged surface: 225.91	Volume: 342.875
Hydrophobic surface: 532.179	Hydrophilic surface: 88.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.