MMsINC Database Search


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MMsINC code: MMs01122779

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCCC1)-c1ccccc1

InChI:

InChI=1/C20H18FN3O/c21-17-11-5-4-10-16(17)18-14-19(20(25)23-12-6-7-13-23)24(22-18)15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9674 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.97439	SlogP: 3.9144	Reactive groups: 0

Topological Properties
Globularity: 0.052114	Sterimol/B1: 2.29688	Sterimol/B2: 3.1518	Sterimol/B3: 3.2892
Sterimol/B4: 10.9948	Sterimol/L: 13.926

Surface and Volume Properties
Accessible surface: 585.718	Positive charged surface: 357.54	Negative charged surface: 228.178	Volume: 318.25
Hydrophobic surface: 545.261	Hydrophilic surface: 40.457

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.