MMsINC Database Search


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MMsINC code: MMs03773613

Type: Neutral
Formula: C₂₀H₁₉FN₄O₄

SMILES:

Fc1cc(NC(=O)CN(Cc2nc(O)c3c(n2)cc(cc3)C(OC)=O)C)ccc1

InChI:

InChI=1/C20H19FN4O4/c1-25(11-18(26)22-14-5-3-4-13(21)9-14)10-17-23-16-8-12(20(28)29-2)6-7-15(16)19(27)24-17/h3-9H,10-11H2,1-2H3,(H,22,26)(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.439 kcal/mol

Physical Properties
Molecular Weight: 398.394 g/mol	logS: -4.46014	SlogP: 2.598	Reactive groups: 0

Topological Properties
Globularity: 0.0447926	Sterimol/B1: 2.67783	Sterimol/B2: 3.60662	Sterimol/B3: 4.59031
Sterimol/B4: 7.57949	Sterimol/L: 20.6631

Surface and Volume Properties
Accessible surface: 677.554	Positive charged surface: 440.838	Negative charged surface: 230.508	Volume: 357
Hydrophobic surface: 503.808	Hydrophilic surface: 173.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.