MMsINC Database Search


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MMsINC code: MMs00970627

Type: Neutral
Formula: C₂₄H₂₂F₂N₄O

SMILES:

Fc1ccccc1NC(=O)CCC=1C(=Nc2n(nc(C)c2-c2ccc(F)cc2)C=1C)C

InChI:

InChI=1/C24H22F2N4O/c1-14-19(12-13-22(31)28-21-7-5-4-6-20(21)26)16(3)30-24(27-14)23(15(2)29-30)17-8-10-18(25)11-9-17/h4-11H,12-13H2,1-3H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.133 kcal/mol

Physical Properties
Molecular Weight: 420.463 g/mol	logS: -6.31635	SlogP: 5.89262	Reactive groups: 0

Topological Properties
Globularity: 0.0480769	Sterimol/B1: 2.31599	Sterimol/B2: 2.56106	Sterimol/B3: 4.9407
Sterimol/B4: 7.27813	Sterimol/L: 20.8904

Surface and Volume Properties
Accessible surface: 707.674	Positive charged surface: 387.742	Negative charged surface: 319.932	Volume: 394.5
Hydrophobic surface: 643.759	Hydrophilic surface: 63.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.