MMsINC Database Search


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MMsINC code: MMs02031129

Type: Neutral
Formula: C₂₀H₂₂FN₅O₃

SMILES:

Fc1ccccc1CN1C(=O)c2n3C=C(N(c3nc2N(C)C1=O)CCCOC)C

InChI:

InChI=1/C20H22FN5O3/c1-13-11-25-16-17(22-19(25)24(13)9-6-10-29-3)23(2)20(28)26(18(16)27)12-14-7-4-5-8-15(14)21/h4-5,7-8,11H,6,9-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8621 kcal/mol

Physical Properties
Molecular Weight: 399.426 g/mol	logS: -4.11909	SlogP: 3.1756	Reactive groups: 0

Topological Properties
Globularity: 0.110343	Sterimol/B1: 2.43784	Sterimol/B2: 3.15955	Sterimol/B3: 5.70355
Sterimol/B4: 8.5484	Sterimol/L: 17.7912

Surface and Volume Properties
Accessible surface: 665.779	Positive charged surface: 472.848	Negative charged surface: 192.931	Volume: 367.5
Hydrophobic surface: 561.411	Hydrophilic surface: 104.368

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.