MMsINC Database Search


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MMsINC code: MMs03106402

Type: Neutral
Formula: C₂₂H₂₀FN₅O

SMILES:

Fc1ccc(cc1)C1=Nc2c(nc(nc2)NCC)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C22H20FN5O/c1-2-24-22-25-14-18-20(27-22)28(13-12-15-6-4-3-5-7-15)21(29)19(26-18)16-8-10-17(23)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6632 kcal/mol

Physical Properties
Molecular Weight: 389.434 g/mol	logS: -5.91724	SlogP: 3.75757	Reactive groups: 0

Topological Properties
Globularity: 0.0306755	Sterimol/B1: 2.49307	Sterimol/B2: 2.72893	Sterimol/B3: 3.02221
Sterimol/B4: 11.991	Sterimol/L: 16.8963

Surface and Volume Properties
Accessible surface: 674.595	Positive charged surface: 433.547	Negative charged surface: 241.048	Volume: 366.625
Hydrophobic surface: 572.51	Hydrophilic surface: 102.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.