MMsINC Database Search


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MMsINC code: MMs00875259

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H22FN3O/c1-15-21(16-6-2-4-8-18(16)23-15)20(26)14-24-10-12-25(13-11-24)19-9-5-3-7-17(19)22/h2-9,23H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.345 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -4.35654	SlogP: 3.62032	Reactive groups: 0

Topological Properties
Globularity: 0.0468648	Sterimol/B1: 2.06773	Sterimol/B2: 3.19089	Sterimol/B3: 4.08868
Sterimol/B4: 8.5617	Sterimol/L: 18.5609

Surface and Volume Properties
Accessible surface: 609.55	Positive charged surface: 376.71	Negative charged surface: 228.021	Volume: 341.75
Hydrophobic surface: 546.461	Hydrophilic surface: 63.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00875260
CHEMDIV-ZINC02412474