MMsINC Database Search


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MMsINC code: MMs01947125

Type: Neutral
Formula: C₂₂H₁₆ClFN₂O₃

SMILES:

Clc1cccc(F)c1CN1c2c(cccc2)C(O)(CC(=O)c2ccncc2)C1=O

InChI:

InChI=1/C22H16ClFN2O3/c23-17-5-3-6-18(24)15(17)13-26-19-7-2-1-4-16(19)22(29,21(26)28)12-20(27)14-8-10-25-11-9-14/h1-11,29H,12-13H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0912 kcal/mol

Physical Properties
Molecular Weight: 410.832 g/mol	logS: -4.92104	SlogP: 4.4594	Reactive groups: 0

Topological Properties
Globularity: 0.0714665	Sterimol/B1: 2.50121	Sterimol/B2: 3.40789	Sterimol/B3: 4.27484
Sterimol/B4: 9.75031	Sterimol/L: 16.278

Surface and Volume Properties
Accessible surface: 606.888	Positive charged surface: 348.248	Negative charged surface: 258.639	Volume: 356.625
Hydrophobic surface: 523.711	Hydrophilic surface: 83.177

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