MMsINC Database Search


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MMsINC code: MMs01839826

Type: Neutral
Formula: C₂₂H₂₂FN₅O

SMILES:

Fc1ccc(cc1)Cn1c2nc3c(nc2c(C(=O)NCCCC)c1N)cccc3

InChI:

InChI=1/C22H22FN5O/c1-2-3-12-25-22(29)18-19-21(27-17-7-5-4-6-16(17)26-19)28(20(18)24)13-14-8-10-15(23)11-9-14/h4-11H,2-3,12-13,24H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2117 kcal/mol

Physical Properties
Molecular Weight: 391.45 g/mol	logS: -5.83176	SlogP: 4.1504	Reactive groups: 0

Topological Properties
Globularity: 0.135574	Sterimol/B1: 3.09079	Sterimol/B2: 5.9998	Sterimol/B3: 6.65546
Sterimol/B4: 7.73454	Sterimol/L: 16.1149

Surface and Volume Properties
Accessible surface: 684.355	Positive charged surface: 419.631	Negative charged surface: 264.724	Volume: 373.5
Hydrophobic surface: 533.046	Hydrophilic surface: 151.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.