MMsINC Database Search


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MMsINC code: MMs01025194

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNCc2occc2)c1C(O)=O

InChI:

InChI=1/C23H21FN2O3/c1-15-4-9-19-20(13-25-12-18-3-2-10-29-18)22(23(27)28)26(21(19)11-15)14-16-5-7-17(24)8-6-16/h2-11,25H,12-14H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5001 kcal/mol

Physical Properties
Molecular Weight: 392.43 g/mol	logS: -5.48788	SlogP: 5.51732	Reactive groups: 0

Topological Properties
Globularity: 0.0764047	Sterimol/B1: 2.38217	Sterimol/B2: 3.28811	Sterimol/B3: 4.15119
Sterimol/B4: 10.1295	Sterimol/L: 17.3439

Surface and Volume Properties
Accessible surface: 653.327	Positive charged surface: 362.101	Negative charged surface: 287.3	Volume: 370.75
Hydrophobic surface: 539.861	Hydrophilic surface: 113.466

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.