MMsINC Database Search


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MMsINC code: MMs01730084

Type: Neutral
Formula: C₁₉H₁₈FN₃

SMILES:

Fc1ccccc1-c1nc(N2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C19H18FN3/c20-16-10-4-2-8-14(16)18-21-17-11-5-3-9-15(17)19(22-18)23-12-6-1-7-13-23/h2-5,8-11H,1,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1145 kcal/mol

Physical Properties
Molecular Weight: 307.372 g/mol	logS: -6.10788	SlogP: 4.4262	Reactive groups: 0

Topological Properties
Globularity: 0.075861	Sterimol/B1: 3.16757	Sterimol/B2: 3.62354	Sterimol/B3: 3.62473
Sterimol/B4: 9.17638	Sterimol/L: 13.9114

Surface and Volume Properties
Accessible surface: 542.544	Positive charged surface: 347.356	Negative charged surface: 186.516	Volume: 298.875
Hydrophobic surface: 507.39	Hydrophilic surface: 35.154

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.