MMsINC Database Search


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MMsINC code: MMs01363768

Type: Neutral
Formula: C₂₂H₁₈ClFN₂O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNCc2ccccc2F)cc1

InChI:

InChI=1/C22H18ClFN2O2/c23-17-10-11-20(18(12-17)22(28)15-6-2-1-3-7-15)26-21(27)14-25-13-16-8-4-5-9-19(16)24/h1-12,25H,13-14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.724 kcal/mol

Physical Properties
Molecular Weight: 396.849 g/mol	logS: -6.22389	SlogP: 4.7048	Reactive groups: 0

Topological Properties
Globularity: 0.0796056	Sterimol/B1: 2.47552	Sterimol/B2: 2.90259	Sterimol/B3: 4.70835
Sterimol/B4: 9.85093	Sterimol/L: 16.9904

Surface and Volume Properties
Accessible surface: 656.797	Positive charged surface: 325.691	Negative charged surface: 331.106	Volume: 362.75
Hydrophobic surface: 576.716	Hydrophilic surface: 80.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.