MMsINC Database Search


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MMsINC code: MMs02805229

Type: Neutral
Formula: C₂₂H₂₃ClFN₃O₃

SMILES:

Clc1cc2c(N(CCNC(OC(C)(C)C)=O)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C22H23ClFN3O3/c1-22(2,3)30-21(29)25-10-11-27-18-9-8-14(23)12-16(18)20(26-13-19(27)28)15-6-4-5-7-17(15)24/h4-9,12H,10-11,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.849 kcal/mol

Physical Properties
Molecular Weight: 431.895 g/mol	logS: -6.05769	SlogP: 4.1878	Reactive groups: 0

Topological Properties
Globularity: 0.136727	Sterimol/B1: 4.75332	Sterimol/B2: 4.95823	Sterimol/B3: 6.27241
Sterimol/B4: 6.58384	Sterimol/L: 16.6792

Surface and Volume Properties
Accessible surface: 687.313	Positive charged surface: 397.538	Negative charged surface: 289.775	Volume: 391.375
Hydrophobic surface: 544.513	Hydrophilic surface: 142.8

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.