MMsINC Database Search


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MMsINC code: MMs00896656

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1cc(C)c(NC(=O)C(N2N3C(=NC(=O)C=C3C)c3c2cccc3)C)cc1

InChI:

InChI=1/C21H19FN4O2/c1-12-10-15(22)8-9-17(12)23-21(28)14(3)26-18-7-5-4-6-16(18)20-24-19(27)11-13(2)25(20)26/h4-11,14H,1-3H3,(H,23,28)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.249 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -5.36499	SlogP: 3.38892	Reactive groups: 0

Topological Properties
Globularity: 0.135012	Sterimol/B1: 3.23665	Sterimol/B2: 3.88681	Sterimol/B3: 4.85948
Sterimol/B4: 7.8892	Sterimol/L: 14.7018

Surface and Volume Properties
Accessible surface: 595.947	Positive charged surface: 315.136	Negative charged surface: 280.81	Volume: 345.125
Hydrophobic surface: 482.712	Hydrophilic surface: 113.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.