MMsINC Database Search


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MMsINC code: MMs00392621

Type: Neutral
Formula: C₂₂H₂₂FN₅O

SMILES:

Fc1ccc(cc1)CN(CC=1c2n(nnn2)-c2cc(C)c(cc2C=1)C)C(=O)CC

InChI:

InChI=1/C22H22FN5O/c1-4-21(29)27(12-16-5-7-19(23)8-6-16)13-18-11-17-9-14(2)15(3)10-20(17)28-22(18)24-25-26-28/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9627 kcal/mol

Physical Properties
Molecular Weight: 391.45 g/mol	logS: -4.78295	SlogP: 3.97744	Reactive groups: 0

Topological Properties
Globularity: 0.050902	Sterimol/B1: 2.20562	Sterimol/B2: 2.87132	Sterimol/B3: 4.05875
Sterimol/B4: 9.67828	Sterimol/L: 16.9279

Surface and Volume Properties
Accessible surface: 640.347	Positive charged surface: 345.339	Negative charged surface: 266.866	Volume: 368.125
Hydrophobic surface: 563.039	Hydrophilic surface: 77.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.