MMsINC Database Search


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MMsINC code: MMs01177498

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₄

SMILES:

ClCC(C(=O)N(CC(=O)N1CC(=O)N(C1)c1cc(ccc1)C)CCOC)(C)C

InChI:

InChI=1/C20H28ClN3O4/c1-15-6-5-7-16(10-15)24-14-23(12-18(24)26)17(25)11-22(8-9-28-4)19(27)20(2,3)13-21/h5-7,10H,8-9,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.458 kcal/mol

Physical Properties
Molecular Weight: 409.914 g/mol	logS: -3.13578	SlogP: 1.86772	Reactive groups: 1

Topological Properties
Globularity: 0.0872498	Sterimol/B1: 2.57212	Sterimol/B2: 4.41943	Sterimol/B3: 5.89466
Sterimol/B4: 6.21935	Sterimol/L: 18.9841

Surface and Volume Properties
Accessible surface: 670.253	Positive charged surface: 438.945	Negative charged surface: 231.309	Volume: 387
Hydrophobic surface: 500.569	Hydrophilic surface: 169.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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.