MMsINC Database Search


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MMsINC code: MMs01012647

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCc2cc(ccc2)C)cc1

InChI:

InChI=1/C21H19FN4O2/c1-13-4-3-5-15(8-13)11-23-20(27)12-25-21(28)19-10-16-9-17(22)6-7-18(16)26(19)14(2)24-25/h3-10H,11-12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0385 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -5.22142	SlogP: 3.30892	Reactive groups: 0

Topological Properties
Globularity: 0.0229656	Sterimol/B1: 3.09261	Sterimol/B2: 3.13526	Sterimol/B3: 3.49117
Sterimol/B4: 6.3059	Sterimol/L: 20.392

Surface and Volume Properties
Accessible surface: 646.75	Positive charged surface: 363.799	Negative charged surface: 277.864	Volume: 350.625
Hydrophobic surface: 535.835	Hydrophilic surface: 110.915

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.