MMsINC Database Search


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MMsINC code: MMs01853377

Type: Neutral
Formula: C₂₃H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(C(=O)C=2Oc3c(cc(cc3)C)C(=O)C1=2)c1ncccc1

InChI:

InChI=1/C23H15FN2O3/c1-13-5-10-17-16(12-13)21(27)19-20(14-6-8-15(24)9-7-14)26(23(28)22(19)29-17)18-4-2-3-11-25-18/h2-12,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.135 kcal/mol

Physical Properties
Molecular Weight: 386.382 g/mol	logS: -6.41938	SlogP: 4.24192	Reactive groups: 1

Topological Properties
Globularity: 0.0679844	Sterimol/B1: 2.99477	Sterimol/B2: 4.82844	Sterimol/B3: 5.6045
Sterimol/B4: 5.68241	Sterimol/L: 17.2813

Surface and Volume Properties
Accessible surface: 610.936	Positive charged surface: 342.728	Negative charged surface: 268.207	Volume: 344.625
Hydrophobic surface: 530.889	Hydrophilic surface: 80.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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.