MMsINC Database Search


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MMsINC code: MMs00841686

Type: Neutral
Formula: C₂₀H₂₀FN₃

SMILES:

Fc1ccccc1-c1nc(N2CCC(CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C20H20FN3/c1-14-10-12-24(13-11-14)20-16-7-3-5-9-18(16)22-19(23-20)15-6-2-4-8-17(15)21/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6223 kcal/mol

Physical Properties
Molecular Weight: 321.399 g/mol	logS: -6.6231	SlogP: 4.6722	Reactive groups: 0

Topological Properties
Globularity: 0.0644449	Sterimol/B1: 3.62353	Sterimol/B2: 3.62498	Sterimol/B3: 4.06308
Sterimol/B4: 8.96177	Sterimol/L: 15.1872

Surface and Volume Properties
Accessible surface: 561.831	Positive charged surface: 364.306	Negative charged surface: 188.442	Volume: 320.125
Hydrophobic surface: 507.389	Hydrophilic surface: 54.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.