MMsINC Database Search


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MMsINC code: MMs00978191

Type: Neutral
Formula: C₂₃H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1c2c(CN(C2=O)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H19FN2O3/c1-29-19-11-9-18(10-12-19)26-14-16-3-2-4-20(21(16)23(26)28)22(27)25-13-15-5-7-17(24)8-6-15/h2-12H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.457 kcal/mol

Physical Properties
Molecular Weight: 390.414 g/mol	logS: -5.63067	SlogP: 4.4575	Reactive groups: 0

Topological Properties
Globularity: 0.0222405	Sterimol/B1: 3.30665	Sterimol/B2: 3.61768	Sterimol/B3: 3.62157
Sterimol/B4: 7.43845	Sterimol/L: 21.768

Surface and Volume Properties
Accessible surface: 657.263	Positive charged surface: 395.265	Negative charged surface: 261.998	Volume: 363.125
Hydrophobic surface: 584.463	Hydrophilic surface: 72.8

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.