MMsINC Database Search


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MMsINC code: MMs01178556

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)CC(C)(C)C)CC)c1C

InChI:

InChI=1/C20H28ClN3O3/c1-6-22(17(25)10-20(3,4)5)11-18(26)23-12-19(27)24(13-23)16-9-7-8-15(21)14(16)2/h7-9H,6,10-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.162 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.44524	SlogP: 3.06582	Reactive groups: 0

Topological Properties
Globularity: 0.0592454	Sterimol/B1: 2.31635	Sterimol/B2: 3.55314	Sterimol/B3: 3.95217
Sterimol/B4: 8.42107	Sterimol/L: 18.5912

Surface and Volume Properties
Accessible surface: 665.363	Positive charged surface: 406.921	Negative charged surface: 258.442	Volume: 379.75
Hydrophobic surface: 505.755	Hydrophilic surface: 159.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.