MMsINC Database Search


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MMsINC code: MMs02610922

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nc(nc(N2CCOCC2)c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.873 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -6.19371	SlogP: 3.7863	Reactive groups: 0

Topological Properties
Globularity: 0.0277883	Sterimol/B1: 2.55864	Sterimol/B2: 2.96778	Sterimol/B3: 3.19512
Sterimol/B4: 11.1856	Sterimol/L: 14.716

Surface and Volume Properties
Accessible surface: 574.93	Positive charged surface: 355.647	Negative charged surface: 209.844	Volume: 318.625
Hydrophobic surface: 524.588	Hydrophilic surface: 50.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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.