MMsINC Database Search


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MMsINC code: MMs00413944

Type: Neutral
Formula: C₂₀H₁₆F₂N₄O₂

SMILES:

Fc1cc(F)ccc1C(=O)NCCNc1nc2cc(OC)ccc2cc1C#N

InChI:

InChI=1/C20H16F2N4O2/c1-28-15-4-2-12-8-13(11-23)19(26-18(12)10-15)24-6-7-25-20(27)16-5-3-14(21)9-17(16)22/h2-5,8-10H,6-7H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9468 kcal/mol

Physical Properties
Molecular Weight: 382.37 g/mol	logS: -5.01288	SlogP: 3.23518	Reactive groups: 0

Topological Properties
Globularity: 0.00435424	Sterimol/B1: 2.37472	Sterimol/B2: 2.37713	Sterimol/B3: 2.56759
Sterimol/B4: 10.4241	Sterimol/L: 18.9631

Surface and Volume Properties
Accessible surface: 661.694	Positive charged surface: 386.104	Negative charged surface: 269.626	Volume: 342.875
Hydrophobic surface: 503.089	Hydrophilic surface: 158.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.