MMsINC Database Search


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MMsINC code: MMs02088049

Type: Neutral
Formula: C₂₃H₁₈FN₃O₃

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C)cc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C23H18FN3O3/c1-14-25-20-9-4-3-8-18(20)23(29)27(14)16-10-11-19(24)21(13-16)26-22(28)15-6-5-7-17(12-15)30-2/h3-13H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.268 kcal/mol

Physical Properties
Molecular Weight: 403.413 g/mol	logS: -6.23203	SlogP: 4.7969	Reactive groups: 0

Topological Properties
Globularity: 0.0680421	Sterimol/B1: 2.32657	Sterimol/B2: 4.75193	Sterimol/B3: 6.24444
Sterimol/B4: 7.13728	Sterimol/L: 17.6147

Surface and Volume Properties
Accessible surface: 658.443	Positive charged surface: 383.271	Negative charged surface: 275.173	Volume: 365.5
Hydrophobic surface: 568.439	Hydrophilic surface: 90.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.