MMsINC Database Search


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MMsINC code: MMs01725172

Type: Neutral
Formula: C₁₉H₂₂F₂N₄O₃

SMILES:

Fc1c(N2CC(NC(C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1

InChI:

InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.188 kcal/mol

Physical Properties
Molecular Weight: 392.406 g/mol	logS: -3.40487	SlogP: 1.8672	Reactive groups: 1

Topological Properties
Globularity: 0.120221	Sterimol/B1: 2.36115	Sterimol/B2: 5.44327	Sterimol/B3: 5.69095
Sterimol/B4: 7.29129	Sterimol/L: 15.7558

Surface and Volume Properties
Accessible surface: 609.094	Positive charged surface: 417.449	Negative charged surface: 191.645	Volume: 345.375
Hydrophobic surface: 337.048	Hydrophilic surface: 272.046

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.