MMsINC Database Search


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MMsINC code: MMs03379511

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

FCCCOc1ccc(cc1)\C=C\C(=O)Nc1nc(ncc1)-c1ccncc1

InChI:

InChI=1/C21H19FN4O2/c22-11-1-15-28-18-5-2-16(3-6-18)4-7-20(27)25-19-10-14-24-21(26-19)17-8-12-23-13-9-17/h2-10,12-14H,1,11,15H2,(H,24,25,26,27)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7837 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -5.07817	SlogP: 3.9289	Reactive groups: 1

Topological Properties
Globularity: 0.003151	Sterimol/B1: 2.35982	Sterimol/B2: 2.44931	Sterimol/B3: 3.07438
Sterimol/B4: 7.7512	Sterimol/L: 23.0674

Surface and Volume Properties
Accessible surface: 678.569	Positive charged surface: 444.851	Negative charged surface: 228.692	Volume: 357.375
Hydrophobic surface: 550.615	Hydrophilic surface: 127.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.