MMsINC Database Search


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MMsINC code: MMs01862841

Type: Neutral
Formula: C₂₂H₁₈F₄N₄O

SMILES:

Fc1cc2c3ncnc(N4CCC(O)(CC4)c4cc(ccc4)C(F)(F)F)c3[nH]c2cc1

InChI:

InChI=1/C22H18F4N4O/c23-15-4-5-17-16(11-15)18-19(29-17)20(28-12-27-18)30-8-6-21(31,7-9-30)13-2-1-3-14(10-13)22(24,25)26/h1-5,10-12,29,31H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.165 kcal/mol

Physical Properties
Molecular Weight: 430.405 g/mol	logS: -6.10106	SlogP: 5.38	Reactive groups: 0

Topological Properties
Globularity: 0.0607327	Sterimol/B1: 2.52674	Sterimol/B2: 4.80308	Sterimol/B3: 5.78612
Sterimol/B4: 5.95515	Sterimol/L: 18.8536

Surface and Volume Properties
Accessible surface: 636.127	Positive charged surface: 329.329	Negative charged surface: 301.684	Volume: 361.875
Hydrophobic surface: 419.545	Hydrophilic surface: 216.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.