MMsINC Database Search


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MMsINC code: MMs00670285

Type: Neutral
Formula: C₂₃H₂₃FN₆

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C23H23FN6/c1-16-7-8-20(17(2)13-16)30-23-18(14-27-30)22(25-15-26-23)29-11-9-28(10-12-29)21-6-4-3-5-19(21)24/h3-8,13-15H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.307 kcal/mol

Physical Properties
Molecular Weight: 402.477 g/mol	logS: -6.09146	SlogP: 3.89804	Reactive groups: 0

Topological Properties
Globularity: 0.0333508	Sterimol/B1: 3.83462	Sterimol/B2: 4.05073	Sterimol/B3: 4.51857
Sterimol/B4: 5.29701	Sterimol/L: 21.2674

Surface and Volume Properties
Accessible surface: 674.331	Positive charged surface: 451.366	Negative charged surface: 219.786	Volume: 384.75
Hydrophobic surface: 591.019	Hydrophilic surface: 83.312

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.