MMsINC Database Search


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MMsINC code: MMs00325572

Type: Neutral
Formula: C₂₁H₁₇FN₂O

SMILES:

Fc1ccc(N2C(Nc3c(cccc3)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H17FN2O/c1-14-6-8-15(9-7-14)20-23-19-5-3-2-4-18(19)21(25)24(20)17-12-10-16(22)11-13-17/h2-13,20,23H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.071 kcal/mol

Physical Properties
Molecular Weight: 332.378 g/mol	logS: -5.61171	SlogP: 5.00072	Reactive groups: 0

Topological Properties
Globularity: 0.22705	Sterimol/B1: 2.30624	Sterimol/B2: 3.45907	Sterimol/B3: 4.43793
Sterimol/B4: 9.98067	Sterimol/L: 13.8938

Surface and Volume Properties
Accessible surface: 558	Positive charged surface: 301.404	Negative charged surface: 256.596	Volume: 316.125
Hydrophobic surface: 512.84	Hydrophilic surface: 45.16

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

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Ions/Tautomers related molecules: no related molecules available.