MMsINC Database Search


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MMsINC code: MMs01400640

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₅

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)CN2C(=O)C(NC2=O)(CC)CC)cc1

InChI:

InChI=1/C18H22ClN3O5/c1-4-18(5-2)16(25)22(17(26)21-18)9-15(24)27-10-14(23)20-13-7-6-12(19)8-11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9514 kcal/mol

Physical Properties
Molecular Weight: 395.843 g/mol	logS: -4.39181	SlogP: 2.24072	Reactive groups: 1

Topological Properties
Globularity: 0.028226	Sterimol/B1: 2.57255	Sterimol/B2: 3.50798	Sterimol/B3: 4.26998
Sterimol/B4: 6.96858	Sterimol/L: 20.1868

Surface and Volume Properties
Accessible surface: 659.326	Positive charged surface: 375.931	Negative charged surface: 283.394	Volume: 351.75
Hydrophobic surface: 470.316	Hydrophilic surface: 189.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.