MMsINC Database Search


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MMsINC code: MMs01215678

Type: Neutral
Formula: C₂₂H₂₀F₂N₄O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)c1nc(nc(c1)C)-c1cc(F)ccc1

InChI:

InChI=1/C22H20F2N4O/c1-15-13-20(26-21(25-15)16-5-4-6-17(23)14-16)27-9-11-28(12-10-27)22(29)18-7-2-3-8-19(18)24/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.261 kcal/mol

Physical Properties
Molecular Weight: 394.425 g/mol	logS: -6.09874	SlogP: 3.69262	Reactive groups: 0

Topological Properties
Globularity: 0.057309	Sterimol/B1: 2.35337	Sterimol/B2: 3.6822	Sterimol/B3: 4.11132
Sterimol/B4: 9.88518	Sterimol/L: 15.99

Surface and Volume Properties
Accessible surface: 647.1	Positive charged surface: 378.091	Negative charged surface: 263.727	Volume: 362.625
Hydrophobic surface: 584.176	Hydrophilic surface: 62.924

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.