MMsINC Database Search


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MMsINC code: MMs01602231

Type: Neutral
Formula: C₂₀H₂₁FN₄O

SMILES:

Fc1cc(NC(=O)c2cc(nc3n(ncc23)C(C)C)C2CC2)c(cc1)C

InChI:

InChI=1/C20H21FN4O/c1-11(2)25-19-16(10-22-25)15(9-18(23-19)13-5-6-13)20(26)24-17-8-14(21)7-4-12(17)3/h4,7-11,13H,5-6H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8547 kcal/mol

Physical Properties
Molecular Weight: 352.413 g/mol	logS: -5.23528	SlogP: 4.68492	Reactive groups: 0

Topological Properties
Globularity: 0.0540264	Sterimol/B1: 2.75148	Sterimol/B2: 4.64347	Sterimol/B3: 5.32873
Sterimol/B4: 6.52932	Sterimol/L: 16.6414

Surface and Volume Properties
Accessible surface: 625.735	Positive charged surface: 391.611	Negative charged surface: 229.385	Volume: 339
Hydrophobic surface: 503.504	Hydrophilic surface: 122.231

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.