MMsINC Database Search


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MMsINC code: MMs01024933

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1ccc(NC(=O)C(N2N3C(=NC(=O)C=C3C)c3c2cccc3)CC)cc1

InChI:

InChI=1/C21H19FN4O2/c1-3-17(21(28)23-15-10-8-14(22)9-11-15)26-18-7-5-4-6-16(18)20-24-19(27)12-13(2)25(20)26/h4-12,17H,3H2,1-2H3,(H,23,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.694 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -5.40629	SlogP: 3.4706	Reactive groups: 0

Topological Properties
Globularity: 0.253259	Sterimol/B1: 2.4579	Sterimol/B2: 5.30046	Sterimol/B3: 6.52295
Sterimol/B4: 7.79701	Sterimol/L: 15.6599

Surface and Volume Properties
Accessible surface: 603.878	Positive charged surface: 311.874	Negative charged surface: 292.004	Volume: 347.875
Hydrophobic surface: 482.62	Hydrophilic surface: 121.258

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.