MMsINC Database Search


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MMsINC code: MMs00671016

Type: Neutral
Formula: C₂₃H₂₃FN₆

SMILES:

Fc1ccc(N2CCN(CC2)c2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C23H23FN6/c1-16-3-8-21(17(2)13-16)30-23-20(14-27-30)22(25-15-26-23)29-11-9-28(10-12-29)19-6-4-18(24)5-7-19/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)=227.185 kcal/mol

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

Topological Properties
Globularity: 0.020547	Sterimol/B1: 2.98166	Sterimol/B2: 3.26977	Sterimol/B3: 4.54388
Sterimol/B4: 5.13703	Sterimol/L: 21.5345

Surface and Volume Properties
Accessible surface: 667.86	Positive charged surface: 442.421	Negative charged surface: 222.261	Volume: 386
Hydrophobic surface: 582.773	Hydrophilic surface: 85.087

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.