MMsINC Database Search


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MMsINC code: MMs01377826

Type: Neutral
Formula: C₂₀H₂₁ClFN₃O₃

SMILES:

Clc1cccc(F)c1CC(=O)N(CC(=O)Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C20H21ClFN3O3/c1-3-25(20(28)11-16-17(21)5-4-6-18(16)22)12-19(27)24-15-9-7-14(8-10-15)23-13(2)26/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3 kcal/mol

Physical Properties
Molecular Weight: 405.857 g/mol	logS: -5.04885	SlogP: 3.46717	Reactive groups: 0

Topological Properties
Globularity: 0.049132	Sterimol/B1: 2.11068	Sterimol/B2: 2.53675	Sterimol/B3: 4.52337
Sterimol/B4: 9.37421	Sterimol/L: 19.7005

Surface and Volume Properties
Accessible surface: 673.04	Positive charged surface: 376.698	Negative charged surface: 296.343	Volume: 367.875
Hydrophobic surface: 541.202	Hydrophilic surface: 131.838

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.