MMsINC Database Search


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MMsINC code: MMs01059694

Type: Neutral
Formula: C₂₃H₂₂FN₅O

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)Nc2ccc(N(C)C)cc2)C)C)ccc1

InChI:

InChI=1/C23H22FN5O/c1-14-12-20(23(30)26-17-8-10-18(11-9-17)28(3)4)21-15(2)27-29(22(21)25-14)19-7-5-6-16(24)13-19/h5-13H,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.608 kcal/mol

Physical Properties
Molecular Weight: 403.461 g/mol	logS: -6.18355	SlogP: 4.49474	Reactive groups: 0

Topological Properties
Globularity: 0.0392348	Sterimol/B1: 2.08735	Sterimol/B2: 3.28768	Sterimol/B3: 3.80203
Sterimol/B4: 8.80777	Sterimol/L: 20.6013

Surface and Volume Properties
Accessible surface: 679.992	Positive charged surface: 435.685	Negative charged surface: 239.189	Volume: 385.5
Hydrophobic surface: 642.291	Hydrophilic surface: 37.701

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.