MMsINC Database Search


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MMsINC code: MMs01034241

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c(C)c(CNCc2ccc(F)cc2)c(C(O)=O)c1C

InChI:

InChI=1/C22H22ClFN2O2/c1-14-20(12-25-11-16-5-9-19(24)10-6-16)21(22(27)28)15(2)26(14)13-17-3-7-18(23)8-4-17/h3-10,25H,11-13H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9121 kcal/mol

Physical Properties
Molecular Weight: 400.881 g/mol	logS: -4.62386	SlogP: 5.73294	Reactive groups: 0

Topological Properties
Globularity: 0.0798445	Sterimol/B1: 2.53709	Sterimol/B2: 3.87446	Sterimol/B3: 3.91753
Sterimol/B4: 7.73942	Sterimol/L: 19.3102

Surface and Volume Properties
Accessible surface: 666.313	Positive charged surface: 338.53	Negative charged surface: 327.784	Volume: 379.375
Hydrophobic surface: 546.722	Hydrophilic surface: 119.591

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.